A combined experimental and quantum chemical studies on molecular structure, spectral properties, intra and intermolecular interactions and first hyperpolarizability of 4-(benzyloxy)benzaldehyde thiosemicarbazone and its dimer

► The optimized geometry of E and Z conformer of the studied molecule has been at B3LYP/6-31G(d,p). ► The experimental and calculated 1H NMR and 13C NMR chemical shifts has been also studied. ► The experimental and theoretical UV-Vis spectrum has been studied. ► The comparison among experimental, calculated (monomer and dimer) IR spectra in the region 4000-400 cm−1 has been studied. ► Molecular graph of dimer has been studied with the help of AIM calculation.