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Quantum chemical calculations have been carried out to explore structural and spectroscopic properties of some derivatives of N-iso-butyl, S-2-nitro-1-phenylethyl dithiocarbamate molecule in neutral and cationic forms. Electron-releasing groups (Me, OH and OMe) are considered to explore their effect on geometrical parameters, vibrational spectra and electronic properties of N-iso-butyl, S-2-nitro-1-phenylethyl dithiocarbamate. All the computations were performed at DFT/B3LYP level of Gaussian09 suite. The Raman spectra at different laser exciting frequencies are presented. The potential energy distributions of the considered derivatives were calculated by using the normal coordinate analysis method. The NBO calculations were performed to study the donor-acceptor interactions, HOMO-LUMO, electronic structure and hyper-conjugative interaction energies. The vibrational contribution of various thermodynamical parameters, viz, entropy, specific heat and free energy have also been presented and discussed in detail. Moreover, we have also explored the effect of temperature at specific heat and partition function of these molecules. Molecular docking studies have been performed to understand the nature of the interactions and the probable binding sites of NSD, NSD-Me, NSD-OH and NSD-OMe molecules in the active pockets of the 2KCE receptor. [ABSTRACT FROM AUTHOR]