Electronic structure, electric moments and vibrational analysis of 5-nitro-2-furaldehyde semicarbazone: A D.F.T. study

The geometry, electronic properties, polarizability, and hyperpolarizability of 5-nitro-2-furaldehyde semicarbazone (5N2FSC) has been calculated using density functional theory (DFT) with the hybrid functional B3LYP. A complete vibrational analysis of the molecule has been performed and assignments are made on the basis of potential energy distribution. In general, a good agreement of calculated modes with the experimental ones has been obtained at DFT/(B3LYP)/6-311++G(d,p) level of theory. Ultraviolet–visible spectrum of the title molecule has also been calculated using TD-DFT method. The calculated energy and oscillator strength almost exactly reproduces reported experimental data.