Molecular Structure and Vibrational Assignments of 2-Amino-3 Hydroxy-4-Phenyl thiazolium Chloride By DFT and AB Initio HF Calculations

The molecular geometry, vibrational frequencies, gauge including atomic orbital (GIAO) 1H and 13C chemical shift values and several thermodynamic parameters of 2-Amino-3 Hydroxy-4-Phenylthiazolium Choride in the ground state have been calculated by using the Hartree-Fock (HF) and density functional method (B3LYP) with 6-31G(d,p)(+) basis set. The results of the optimized molecular structure are presented and compared with the experimental X-ray diffraction. The computed vibrational frequencies were used to determine the types of molecular motions associated with each of the experimental bands observed