NAME

obthermo — extract the thermochemistry for a molecule

SYNOPSIS

DESCRIPTION

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.

OPTIONS

--symm N

override symmetry number used in input file

--nrot N

number of rotatable bonds for conformational entropy

--dbdt x

temperature derivative of second virial coefficient for cp calculation

--kj

output kJ/mol related units (default kcal/mol)

SEE ALSO

obabel(1).

The web pages for Open Babel can be found at: http://openbabel.org/

AUTHORS

Open Babel is developed by a cast of many, including currrent maintainers Geoff Hutchison, Chris Morley, Michael Banck, and innumerable others who have contributed fixes and additions. For more contributors to Open Babel, see http://openbabel.org/wiki/THANKS

COPYRIGHT

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

This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation version 2 of the License.

This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.