Asian Journal of Research in Chemistry

In this work the vibrational spectral analysis was carried out by using infrared spectroscopy for 2-(2-phenylaminothiazole-5-oyl)-N-methyl-6-chlorobenzimidazole molecule. The molecule structure, fundamental vibrational frequencies and intensity of the vibrational bands are interpreted with the aid of structure optimizations based on density functional theory method and different basis sets combination. The calculated HOMO and LUMO energies show the chemical activity of the molecule, and this energy gap is an important value for stability index. The Mulliken changes, the values of electric dipole moment of the molecule were computed using DFT calculations obtained from Gaussian 09 software. We conclude that the observed and the calculated frequencies are found to be in good agreement.