Vibrational Spectroscopy, Molecular properties, IR, UV-Visible, NMR Spectra and (HF, DFT) Calculations of Organic Molecule

A theoretical study has allowed of an organic compound, [N-(4-acetylphenyl) carbamothioyl)-2-chloroacetamide]. We use HF and DFT calculations to determine the vibrational modes. The HOMO–LUMO energies lead to estimate the value of energy gap of our compound. After that, we determined all modes of vibrations. The IR, NMR and UV-Visible spectra are determined by HF, DFT methods.