l716.thermochemistry ​
Implementation level ​
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
Template attributes ​
| Attribute | Value |
|---|---|
| source | Gaussian log |
| id | l716.thermochemistry |
| name | Thermochemistry |
| repeat | * |
| pattern | \s*\-+\s*$\s*\-\s*Thermochemistry\s*\-\s*$\s*\-+\s* |
| endPattern | \s* |
| endOffset | 1 |
| xml:base | l716/thermochemistry/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 ​
xml
<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 ​
xml
<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]" />