:- Schiff bases or azomethenes are most valuable group of biomolecules, there novel synthesized dithiocabazate derivatives have been found to reveal both remarkable biological activities and other variety of valuable applications. A hard-soft nitrogen-sulphur containing Novel Schiff base derived from 5-bromo,2- hydroxy-3-methoxy benzaldehyde and Smethyldithiocarbazate was prepared by condensation method from their equivalent molar amounts.The structure of prepared compounds was investigated by UV-Vis,FT-IR, 1H-NMR and the thermal stability of the Schiff base was obtained upto 800 0 c in inert nitrogen atmosphere. Theoretical calculations geometry optimization,FT-IR, HOMO-LUMO,&MESP were performed by DFT method at DFT/B3LYP basis set for comparable conformity with experimental results, simultaneously theoretical investigationslike Mulliken atomic charges& dipole moment has been accomplished by two different theoretical methods i,e Semi-empirical AM1, PM3, PM6, and DFT/B3LYP Quantum chemical methods for the crosscheck of the results obtained from required quantum chemicals methods

Keywords : Schiff base, DFT, MESP, Dithiocarbazate, DFT/B3LYP.