| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)S(=O)(=O)C2=C(C(=O)N([C@H]2c3ccc(cc3)Cl)c4ncc(s4)[N+](=O)[O-])[O-] |
| Molar mass | 489.99343 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.84989 |
| Number of basis functions | 518 |
| Zero Point Vibrational Energy | 0.332283 |
| InChI | InChI=1/C20H13ClN3O6S2/c1-11-2-8-14(9-3-11)32(29,30)18-16(12-4-6-13(21)7-5-12)23(19(26)17(18)25)20-22-10-15(31-20)24(27)28/h2-10,16H,1H3/t16-/m0/s1 |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2631.490452 |
| Input SMILES | Clc1ccc(cc1)[C@@H]1N(c2ncc(s2)[N+](=O)[O-])C(=O)C(=C1S(=O)(=O)c1ccc(cc1)C)[O-] |
| Number of orbitals | 518 |
| Number of virtual orbitals | 392 |
| Standard InChI | InChI=1S/C20H13ClN3O6S2/c1-11-2-8-14(9-3-11)32(29,30)18-16(12-4-6-13(21)7-5-12)23(19(26)17(18)25)20-22-10-15(31-20)24(27)28/h2-10,16H,1H3/t16-/m0/s1 |
| Total Energy | -2631.46402 |
| Entropy | 3.009961D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2631.463076 |
| Standard InChI Key | InChIKey=LUIKHXJERFROMY-INIZCTEOSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[S]([O])(=O)[C]2[C@H]([C]3[CH][CH][C](Cl)[CH][CH]3)N([C]4[N][CH][C](S4)N([O])[O])C(=O)C2=O |
| SMILES | O=[C]1[C]([C@@H](N(C1=O)[C]1[N][CH][C](S1)[N]([O])[O])[C]1[CH][CH][C]([CH][CH]1)Cl)[S@@]([O])(=O)[C]1[CH][CH][C]([CH][CH]1)C |
| Gibbs energy | -2631.552818 |
| Thermal correction to Energy | 0.358715 |
| Thermal correction to Enthalpy | 0.359659 |
| Thermal correction to Gibbs energy | 0.269917 |
