| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@H](C)N(CC(=O)N1CCc2c(ccs2)[C@H]1c3ccc(cc3)Cl)C(=O)c4ccc(c(c4)[N+](=O)[O-])C |
| Molar mass | 525.14891 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.47657 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.550336 |
| InChI | InChI=1/C27H28ClN3O4S/c1-4-18(3)30(27(33)20-6-5-17(2)23(15-20)31(34)35)16-25(32)29-13-11-24-22(12-14-36-24)26(29)19-7-9-21(28)10-8-19/h5-10,12,14-15,18,26H,4,11,13,16H2,1-3H3/t18-,26+/m0/s1 |
| Number of occupied orbitals | 138 |
| Energy at 0K | -2357.886635 |
| Input SMILES | CC[C@@H](N(C(=O)c1ccc(c(c1)[N+](=O)[O-])C)CC(=O)N1CCc2c([C@H]1c1ccc(cc1)Cl)ccs2)C |
| Number of orbitals | 604 |
| Number of virtual orbitals | 466 |
| Standard InChI | InChI=1S/C27H28ClN3O4S/c1-4-18(3)30(27(33)20-6-5-17(2)23(15-20)31(34)35)16-25(32)29-13-11-24-22(12-14-36-24)26(29)19-7-9-21(28)10-8-19/h5-10,12,14-15,18,26H,4,11,13,16H2,1-3H3/t18-,26+/m0/s1 |
| Total Energy | -2357.854817 |
| Entropy | 3.413886D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2357.853873 |
| Standard InChI Key | InChIKey=ACRGGCJPSDMIIJ-HFJWLAOPSA-N |
| Final Isomeric SMILES | CC[C@H](C)N(CC(=O)N1CCc2sccc2[C@H]1[C]3[CH][CH][C](Cl)[CH][CH]3)C(=O)[C]4[CH][CH][C](C)[C]([CH]4)N([O])[O] |
| SMILES | CC[C@@H](N(C(=O)[C]1[CH][CH][C]([C]([CH]1)[N]([O])[O])C)CC(=O)N1CCC2=[C]([CH]=CS2)[C@H]1[C]1[CH][CH][C]([CH][CH]1)Cl)C |
| Gibbs energy | -2357.955658 |
| Thermal correction to Energy | 0.582154 |
| Thermal correction to Enthalpy | 0.583098 |
| Thermal correction to Gibbs energy | 0.481314 |
