| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C([C@H](NC(=S)N1)c2cccc(c2)[N+](=O)[O-])C(=O)N/N=C/c3ccccc3 |
| Molar mass | 395.10521 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.15929 |
| Number of basis functions | 458 |
| Zero Point Vibrational Energy | 0.371362 |
| InChI | InChI=1/C19H18N5O3S/c1-12-16(18(25)23-20-11-13-6-3-2-4-7-13)17(22-19(28)21-12)14-8-5-9-15(10-14)24(26)27/h2-11,17,21-22,28H,1H3,(H,23,25)/b20-11+/t17-/m1/s1/f/h23H |
| Number of occupied orbitals | 103 |
| Energy at 0K | -1623.238479 |
| Input SMILES | S=C1NC(=C([C@H](N1)c1cccc(c1)[N+](=O)[O-])C(=O)N/N=C/c1ccccc1)C |
| Number of orbitals | 458 |
| Number of virtual orbitals | 355 |
| Standard InChI | InChI=1S/C19H18N5O3S/c1-12-16(18(25)23-20-11-13-6-3-2-4-7-13)17(22-19(28)21-12)14-8-5-9-15(10-14)24(26)27/h2-11,17,21-22,28H,1H3,(H,23,25)/b20-11+/t17-/m1/s1 |
| Total Energy | -1623.215017 |
| Entropy | 2.774711D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1623.214073 |
| Standard InChI Key | InChIKey=HSSYKWLWMHBHGQ-MLHZQLSASA-N |
| Final Isomeric SMILES | CC1=C([C@H](N[C](S)N1)[C]2[CH][CH][CH][C]([CH]2)N([O])[O])C(=O)N\N=C\[C]3[CH][CH][CH][CH][CH]3 |
| SMILES | CC1=C(C(=O)N/N=C/[C]2[CH][CH][CH][CH][CH]2)[C@H]([NH][C](S)N1)[C]1[CH][CH][CH][C]([CH]1)[N]([O])[O] |
| Gibbs energy | -1623.296801 |
| Thermal correction to Energy | 0.394824 |
| Thermal correction to Enthalpy | 0.395768 |
| Thermal correction to Gibbs energy | 0.31304 |
