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

All raw data are experimental Fourier Transform- Infrared (FT-IR) and carbon-13 Nuclear Magnetic Resonance (NMR) which obtained from Bruker Invenio S and Bruker Avance II 400 MHz machine, respectively. In addition, raw data for theoretical FT-IR, NMR, Molecular Electrostatic Potential and Highest Occupied Molecular Orbital – Lowest Unoccupied Molecular Orbital (HOMO – LUMO) from Gaussian 09 software are also included. All data are important in structure elucidation of the title compound.

本数据集包含两类原始实验数据：其一为通过布鲁克Invenio S型仪器获取的傅里叶变换红外光谱（Fourier Transform-Infrared, FT-IR）；其二为通过布鲁克Avance II 400 MHz型仪器获取的碳-13核磁共振波谱（carbon-13 Nuclear Magnetic Resonance, NMR）。此外，数据集还收录了由Gaussian 09软件计算得到的理论傅里叶变换红外光谱、核磁共振波谱、分子静电势（Molecular Electrostatic Potential）以及最高占据分子轨道-最低未占据分子轨道（Highest Occupied Molecular Orbital – Lowest Unoccupied Molecular Orbital, HOMO-LUMO）相关原始数据。所有上述数据均对该目标化合物的结构解析具有重要价值。