Quantum chemical computational studies on bisthiourea zinc chloride

The molecular geometry and vibrational frequencies of bisthiourea zinc chloride (BTZC) in the ground state have been calculated using the Hartree–Fock (HF) and density functional method (B3LYP) with chosen basis sets. The optimized geometric bond length and bond angles are in good agreement with the experimental data of the compound. The calculation of BTZC which is calculated by HF and B3LYP method, reproduces vibrational wavenumbers with an accuracy which allows reliable vibrational assignments. These methods are proposed as a tool to be applied in the structural characterization of the BTZC. Also, molecular frontier orbital energies, thermodynamic parameters, molecular electrostatic potential, molecular surfaces, nonlinear optical and natural bond orbital analysis of the compound have also been calculated.