| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)S(=O)(=O)Oc2ccccc2/C=N/NC(=O)[C@@H](CC(C)C)[NH3+] |
| Molar mass | 404.1644 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.67468 |
| Number of basis functions | 476 |
| Zero Point Vibrational Energy | 0.478833 |
| InChI | InChI=1/C20H26N3O4S/c1-14(2)12-18(21)20(24)23-22-13-16-6-4-5-7-19(16)27-28(25,26)17-10-8-15(3)9-11-17/h4-11,13-14,18H,12H2,1-3,21H3,(H,23,24)/b22-13+/t18-/m1/s1/f/h23H |
| Number of occupied orbitals | 107 |
| Energy at 0K | -1632.031256 |
| Input SMILES | CC(C[C@H](C(=O)N/N=C/c1ccccc1OS(=O)(=O)c1ccc(cc1)C)[NH3+])C |
| Number of orbitals | 476 |
| Number of virtual orbitals | 369 |
| Standard InChI | InChI=1S/C20H26N3O4S/c1-14(2)12-18(21)20(24)23-22-13-16-6-4-5-7-19(16)27-28(25,26)17-10-8-15(3)9-11-17/h4-11,13-14,18H,12H2,1-3,21H3,(H,23,24)/b22-13+/t18-/m1/s1 |
| Total Energy | -1632.004203 |
| Entropy | 3.076539D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1632.003259 |
| Standard InChI Key | InChIKey=UHWIIKUTOMRARC-MNOULKQQSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[S]([O])(=O)O[C]2[CH][CH][CH][CH][C]2/C=N/NC(=O)[C@H]([NH3])CC(C)C |
| SMILES | CC(C[C@H](C(=O)N/N=C/[C]1[CH][CH][CH][CH][C]1O[S@]([O])(=O)[C]1[CH][CH][C]([CH][CH]1)C)[NH3])C |
| Gibbs energy | -1632.094986 |
| Thermal correction to Energy | 0.505886 |
| Thermal correction to Enthalpy | 0.50683 |
| Thermal correction to Gibbs energy | 0.415103 |
