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Electronic structure and vibrational spectrum of acetylthiocarbamide

Research paper by S. A. Slivko, Yu. Ya. Kharitonov, S. L. Kuznetsov, T. N. Glushchina

Indexed on: 01 Mar '93Published on: 01 Mar '93Published in: Journal of Structural Chemistry



Abstract

An approximate quantum chemical optimization of the geometric parameters of the acetylthiocarbamide molecule CH3CONHCSNH2 was carried out using the MNDO/H approximation. Bond lengths, bond angles, enthalpy of formation, total energy, ionization potential, and dipole moment were estimated, and the effective charges on the atoms and the bond orders were calculated. An analysis of the normal vibrations of the acetylthiocarbamide molecule and its deuteroanalog CH3CONDCSND2 was carried out. The force fields have been estimated. The frequencies, potential energy distribution among the vibrational coordinates, and the frequencies for the partially and completely deuterated acetylthiocarbamide molecules have been calculated.