Correlation data of (Z)-1-[4-(trifluoromethyl) benzylidene]thiosemicarbazide via spectroscopic methods and Density Functional Theory studies

New compound, namely (Z)-1-[4-(trifluoromethyl)benzylidene] thiosemicarbazide was successfully synthesized using thiosemicarbazide with 4-(trifluoromethyl)-benzaldehyde in ethanol solution. The data presented in this articles is related to our research articles entitled Crystal Structure of (Z)-1-[4-(Trifluoromethyl)benzylidene]thiosemicarbazide (Osman et al., 2017) [1]. This work shows the continue data from experimental spectroscopic measurement which are Fourier Transform Infrared (FTIR) and C-13 Nuclear Magnetic Resonance (C-13 NMR). Assessment on the correlation with theoretical computational data was also carried out through GaussView 5.0.9 and Gaussian09 software. Molecular Electrostatic Potential (MEP) and Highest Occupied Molecular Orbital-Lowest Unoccupied Molecular Orbital (HOMO-LUMO) were also illustrated. (C) 2019 The Authors. Published by Elsevier Inc.