NAME

     obthermo — extract the thermochemistry for a molecule

SYNOPSIS

     obthermo [options] filename

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.