obthermo(1) General Commands Manual (urm) obthermo(1)

obthermoextract the thermochemistry for a molecule

obthermo [options] filename

The obthermo tool can be used to extract the thermochemistry, e.g. enthalpy and Gibbs energy of formation, and the standard entropy from e.g. a Gaussian calculation.

N
override symmetry number used in input file
N
number of rotatable bonds for conformational entropy
x
temperature derivative of second virial coefficient for cp calculation
output kJ/mol related units (default kcal/mol)

obabel(1).

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Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
Some portions Copyright (C) 2001-2008 by Geoffrey R. Hutchison and other contributors.

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October 10, 2019 Open Babel 3.1