THERGAS - A COMPUTER-PROGRAM FOR THE EVALUATION OF THERMOCHEMICAL DATA OF MOLECULES AND FREE-RADICALS IN THE GAS-PHASE

A computer program, THERGAS, for the automatic computation of Delta(f)H(o) S-o and C-p(o) of molecules and free radicals in the gas phase has been developed. The calculations use the methods of S.W. Benson: bond and group additivity with ring, cis, ortho, gauche, symmetry and optical isomer corrections - analysis of differences (symmetries, optical isomers, spin, translation, external rotation, vibrations, moments of inertia, potential barriers and BDE) between a free radical R . and its parent molecule RH. The only input to the computer is the molecular formula of species, all the computations are achieved completely automatically.