| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)[C@H](C(=O)NC(C)(C)CC(C)(C)C)N(C(=O)c2cc(ccc2[O-])[N+](=O)[O-])C(C)(C)C |
| Molar mass | 496.28115 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.77996 |
| Number of basis functions | 616 |
| Zero Point Vibrational Energy | 0.672076 |
| InChI | InChI=1/C28H38N3O5/c1-18-10-12-19(13-11-18)23(24(33)29-28(8,9)17-26(2,3)4)30(27(5,6)7)25(34)21-16-20(31(35)36)14-15-22(21)32/h10-16,23H,17H2,1-9H3,(H,29,33)/t23-/m1/s1/f/h29H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1619.363891 |
| Input SMILES | Cc1ccc(cc1)[C@@H](N(C(C)(C)C)C(=O)c1cc(ccc1[O-])[N+](=O)[O-])C(=O)NC(CC(C)(C)C)(C)C |
| Number of orbitals | 616 |
| Number of virtual orbitals | 482 |
| Standard InChI | InChI=1S/C28H38N3O5/c1-18-10-12-19(13-11-18)23(24(33)29-28(8,9)17-26(2,3)4)30(27(5,6)7)25(34)21-16-20(31(35)36)14-15-22(21)32/h10-16,23H,17H2,1-9H3,(H,29,33)/t23-/m1/s1 |
| Total Energy | -1619.328915 |
| Entropy | 3.496361D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1619.327971 |
| Standard InChI Key | InChIKey=OXAZXRMNENPYKD-HSZRJFAPSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[C@@H](N(C(=O)[C]2[CH][C](C=C[C]2[O])N([O])[O])C(C)(C)C)C(=O)NC(C)(C)CC(C)(C)C |
| SMILES | O=[C]([NH]C(CC(C)(C)C)(C)C)[C@H](N(C(C)(C)C)C(=O)[C]1[CH][C]([CH]=[CH][C]1[O])[N]([O])[O])[C]1[CH][CH][C]([CH][CH]1)C |
| Gibbs energy | -1619.432215 |
| Thermal correction to Energy | 0.707051 |
| Thermal correction to Enthalpy | 0.707995 |
| Thermal correction to Gibbs energy | 0.603752 |
