| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2c(c1)sc(c2Cl)C(=O)N/N=C/c3ccncc3 |
| Molar mass | 329.03896 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.34596 |
| Number of basis functions | 362 |
| Zero Point Vibrational Energy | 0.269117 |
| InChI | InChI=1/C16H12ClN3OS/c1-10-2-3-12-13(8-10)22-15(14(12)17)16(21)20-19-9-11-4-6-18-7-5-11/h2-9H,1H3,(H,20,21)/b19-9+/f/h20H |
| Number of occupied orbitals | 85 |
| Energy at 0K | -1707.784346 |
| Input SMILES | Cc1ccc2c(c1)sc(c2Cl)C(=O)N/N=C/c1ccncc1 |
| Number of orbitals | 362 |
| Number of virtual orbitals | 277 |
| Standard InChI | InChI=1S/C16H12ClN3OS/c1-10-2-3-12-13(8-10)22-15(14(12)17)16(21)20-19-9-11-4-6-18-7-5-11/h2-9H,1H3,(H,20,21)/b19-9+ |
| Total Energy | -1707.765953 |
| Entropy | 2.328828D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1707.765009 |
| Standard InChI Key | InChIKey=KJHRJAKUCVHLGX-DJKKODMXSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]2[C]([CH]1)SC(=C2Cl)C(=O)N\N=C\[C]3[CH][CH][N][CH][CH]3 |
| SMILES | O=C(C1=[C]([C]2[C]([CH][C]([CH][CH]2)C)S1)Cl)N/N=C/[C]1[CH][CH][N][CH][CH]1 |
| Gibbs energy | -1707.834443 |
| Thermal correction to Energy | 0.28751 |
| Thermal correction to Enthalpy | 0.288455 |
| Thermal correction to Gibbs energy | 0.21902 |
