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Table 5 Calculated energy components, EHOMO, ELUMO, energy band gap (EH− EL), chemical potential (μ), electronegativity (χ), global hardness (η), global softness (S) and global electrophilicity index (ω) for N-(pyridin-2-yl)hydrazinecarbothioamide

From: Pyridyl thiosemicarbazide: synthesis, crystal structure, DFT/B3LYP, molecular docking studies and its biological investigations

Energy components Kcal/mol Energetic parameters  
Nuclear repulsion 4.14 × 105 EH (eV) − 5.956
Total one-electron terms − 1.55 × 106 EL (eV) − 1.375
 Electron-nuclear − 2.08 × 106 (EH − EL) (eV) − 4.580
 Kinetic 5.32 × 105 Χ (eV) 3.665
Total two-electron terms 6.04 × 105 µ (eV) − 3.665
 Coulomb 6.60 × 105 η (eV) 2.290
 Exchange and correlation − 5.58 × 104 S (eV−1) 1.145
Electronic energy − 9.48 × 105 ω (eV) 2.933
Gas phase energy − 5.34 × 105 Ϭ (eV) 0.436
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