| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1)NC(=O)[C@H](C)OC(=O)c2ccccc2[N-]S(=O)(=O)c3cc(c(c(c3)[N+](=O)[O-])C)C |
| Molar mass | 510.1335 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.84526 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.496426 |
| InChI | InChI=1/C25H24N3O7S/c1-15-8-7-9-19(12-15)26-24(29)18(4)35-25(30)21-10-5-6-11-22(21)27-36(33,34)20-13-16(2)17(3)23(14-20)28(31)32/h5-14,18H,1-4H3,(H,26,29)/t18-/m0/s1/f/h26H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2044.983962 |
| Input SMILES | Cc1cccc(c1)NC(=O)[C@@H](OC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(C)c(c(c1)[N+](=O)[O-])C)C |
| Number of orbitals | 592 |
| Number of virtual orbitals | 458 |
| Standard InChI | InChI=1S/C25H24N3O7S/c1-15-8-7-9-19(12-15)26-24(29)18(4)35-25(30)21-10-5-6-11-22(21)27-36(33,34)20-13-16(2)17(3)23(14-20)28(31)32/h5-14,18H,1-4H3,(H,26,29)/t18-/m0/s1 |
| Total Energy | -2044.952084 |
| Entropy | 3.388563D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2044.95114 |
| Standard InChI Key | InChIKey=FVXCBCGDNURFFQ-SFHVURJKSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][C]([CH]1)NC(=O)[C@H](C)OC(=O)[C]2[CH][CH][CH][CH][C]2[N][S]([O])([O])[C]3[CH][C](C)[C](C)[C]([CH]3)N([O])[O] |
| SMILES | C[C]1[CH][CH][CH][C]([CH]1)NC(=O)[C@@H](OC(=O)[C]1[CH][CH][CH][CH][C]1[N][S]([O])([O])[C]1[CH][C]([C]([C]([CH]1)[N]([O])[O])C)C)C |
| Gibbs energy | -2045.05217 |
| Thermal correction to Energy | 0.528304 |
| Thermal correction to Enthalpy | 0.529248 |
| Thermal correction to Gibbs energy | 0.428218 |
