Structure and vibrational spectra of 6-(4-fluorobenzoyl)-3-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)benzo[d]thiazol-2(3H)-one molecule

► Molecular structure was studied using HF and DFT/B3LYP methods. ► Conformational analysis were performed. ► Potential energy surfaces (PES) were shown. ► HOMO-LUMO energies were calculated. ► The thermodynamic properties have been calculated by the theoretical vibrational analysis.