Journal of Theoretical and Applied Physics (JTAP) Calculating some electronic and spectroscopic properties of a molecular compound C8H10N2S Volume 18 (2024) Special Issue-AICIS’23 2024 07 25 Calculating some electronic and spectroscopic properties of a molecular compound C8H10N2S 10.57647/j.jtap.2024.si-AICIS23.10 EN Hind H. Abdullah Department of physics, College of Science, University of Anbar, Iraq Adil N. Ayyash Department of physics, College of Science, University of Anbar, Iraq Journal Article 2024 07 25 Some spectroscopic and electronic properties of the bioactive compound were presented using density functional theory (DFT), by depending on Gaussian software and Gauss view 6.0 using the DFT/B3LYP method with 3 - 21G (d, p) basis set. This research concerns the spectroscopic and electronic properties of the 2-ethyl-4-thioamideo pyridine (ETP) compound and UV-Vis and IR are thoroughly studied. The low energy gap between high occupied molecular orbital (HOMO) and low unoccupied molecular orbital (LUMO) led to an increase in charge transfer. It was found that the energy gap was 0.14719 eV, and this is due to the calculated band gap decreasing with the formation of charge transfer, which is because of hydrogen bonding between the Several formations. The HOMO-LUMO the calculation presents the fact of electron density transfer. Therefore, The separation energy between HOMO and LUMO is represented as the kinetic stability and also an indicator of the reactivity of the compound.