l716.thermochemistry


Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Gaussian log
id l716.thermochemistry
name Thermochemistry
repeat *
pattern \s*-+s*$s*-s*T hermochemistrys*-s*$s*-+s*
endPattern \s*
endOffset 1
xml:base l716/thermoc hemistry/l716.thermochemistry.xml

Input.

-------------------
- Thermochemistry -
-------------------
Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
Atom  1 has atomic number  6 and mass  12.00000
Atom  2 has atomic number  1 and mass   1.00783
Atom  3 has atomic number  1 and mass   1.00783
Atom  4 has atomic number  1 and mass   1.00783
Atom  5 has atomic number  1 and mass   1.00783
Molecular mass:    16.03130 amu.
Principal axes and moments of inertia in atomic units:
                          1         2         3
    EIGENVALUES --    11.47105  11.47105  11.47105
          X            0.00000   0.00000   1.00000
          Y            0.00000   1.00000   0.00000
          Z            1.00000   0.00000   0.00000
This molecule is a spherical top.
Rotational symmetry number 12.
Rotational temperatures (Kelvin)      7.55064     7.55064     7.55064
Rotational constants (GHZ):         157.33005   157.33005   157.33005
Zero-point vibrational energy     118752.0 (Joules/Mol)
                                  28.38241 (Kcal/Mol)
Vibrational temperatures:   1976.16  1976.16  1976.16  2293.35  2293.35
         (Kelvin)           4393.44  4552.17  4552.17  4552.17

Output text.

<comment class="example.output" id="l716.thermochemistry">
    <module cmlx:templateRef="l716.thermochemistry">
      <scalar dataType="xsd:double" dictRef="cc:temp">298.15</scalar>
      <scalar dataType="xsd:double" dictRef="cc:press">1.0</scalar>
      <list cmlx:lineCount="5" cmlx:templateRef="mass">
        <array dataType="xsd:integer" dictRef="cc:serial" size="5">1 2 3 4 5</array>
        <array dataType="xsd:integer" dictRef="x:elementType" size="5">6 1 1 1 1</array>
        <array dataType="xsd:double" dictRef="cc:atomicmass" size="5">12.0 1.00783 1.00783 1.00783 1.00783</array>
      </list>
      <scalar dataType="xsd:double" dictRef="cc:molmass" cmlx:templateRef="molmass">16.0313</scalar>
      <matrix rows="3" columns="3" dataType="xsd:double" dictRef="cc:moi.eigenvectors">0.0 0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0</matrix>
      <array dataType="xsd:double" size="3" dictRef="cc:moi" cmlx:templateRef="eigen">11.47105 11.47105 11.47105</array>
      <scalar dataType="xsd:string" dictRef="g:top">spherical</scalar>
      <scalar dataType="xsd:integer" dictRef="cc:symmnumber">12</scalar>
      <array dataType="xsd:double" size="3" dictRef="cc:rottemp" cmlx:templateRef="rottemp">7.55064 7.55064 7.55064</array>
      <array dataType="xsd:double" size="3" dictRef="cc:rotconst" cmlx:templateRef="rotconst">157.33005 157.33005 157.33005</array>
      <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">118752.0</scalar>
      <array dataType="xsd:double" size="9" dictRef="cc:vibtemp">1976.16 1976.16 1976.16 2293.35 2293.35 4393.44 4552.17 4552.17 4552.17</array>
    </module>
  </comment>

Template definition.

<record repeat="3" />
<templateList>  <xi:include href="l716/thermochemistry/l716.thermochemistry.temperature.xml" />  <xi:include href="l716/thermochemistry/l716.thermochemistry.mass.xml" />  <xi:include href="l716/thermochemistry/l716.thermochemistry.moi.xml" />  <xi:include href="l716/thermochemistry/l716.thermochemistry.top.xml" />  <xi:include href="l716/thermochemistry/l716.thermochemistry.rotsymnum.xml" />  <xi:include href="l716/thermochemistry/l716.thermochemistry.rottemp.xml" />  <xi:include href="l716/thermochemistry/l716.thermochemistry.rotconsts.xml" />  <xi:include href="l716/thermochemistry/l716.thermochemistry.zpe.xml" />  <xi:include href="l716/thermochemistry/l716.thermochemistry.vibtemp.xml" />

  </templateList>
<transform process="pullup" xpath="./cml:module/*" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />