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
| 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 |