THERMO

General

P

Pressure in Pascal for thermodynamic analysis. Note that 100000. is the value for IUPAC STP.

• Type: double

• Default: 101325

ROTATIONAL_SYMMETRY_NUMBER

Rotational symmetry number for thermodynamic analysis. Default is set from the full point group (e.g., Td for methane) as opposed to the computational point group (e.g., C2v for methane). Default takes into account symmetry reduction through asymmetric isotopic substitution and is unaffected by user-set symmetry on molecule, so this option is the sole way to influence the symmetry-dependent aspects of the thermodynamic analysis. Note that this factor is handled differently among quantum chemistry software.

• Type: integer

• Default: 1

T

Temperature in Kelvin for thermodynamic analysis. Note that 273.15 is the value for IUPAC STP.

• Type: double

• Default: 298.15