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

► Structural, electronic and vibrational properties of 5-nitro-2-furaldehyde-semicarbazone (5N2FSC) investigated. ► Basis set effects on polarizability and the first order static hyperpolarizability of 5N2FSC shown graphically. ► The dipole moment (10.55 Debye) and hyperpolarizabilty (21.2 × 10−30 e.s.u.) of 5N2FSC are found to be very high. ► The HOMO, LUMO, MESP and contour maps drawn may lead to better understanding of the properties of the compound. ► UV-vis spectrum calculated using TD-DFT method, the electronic transitions identified as π → π∗ and n → π∗ type.