| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)C[NH+]2C[C@H](C[C@@]23CC[C@@H](C3)c4ccccc4O)S(=O)(=O)Oc5ccccc5 |
| Molar mass | 464.18956 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.04365 |
| Number of basis functions | 559 |
| Zero Point Vibrational Energy | 0.568359 |
| InChI | InChI=1/C27H30NO4S/c29-26-14-8-7-13-25(26)22-15-16-27(17-22)18-24(20-28(27)19-21-9-3-1-4-10-21)33(30,31)32-23-11-5-2-6-12-23/h1-14,22,24,28-29H,15-20H2/t22-,24-,27-/m0/s1 |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1790.484248 |
| Input SMILES | Oc1ccccc1[C@H]1CC[C@]2(C1)C[C@@H](C[NH+]2Cc1ccccc1)S(=O)(=O)Oc1ccccc1 |
| Number of orbitals | 559 |
| Number of virtual orbitals | 436 |
| Standard InChI | InChI=1S/C27H30NO4S/c29-26-14-8-7-13-25(26)22-15-16-27(17-22)18-24(20-28(27)19-21-9-3-1-4-10-21)33(30,31)32-23-11-5-2-6-12-23/h1-14,22,24,28-29H,15-20H2/t22-,24-,27-/m0/s1 |
| Total Energy | -1790.457523 |
| Entropy | 3.002113D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1790.456579 |
| Standard InChI Key | InChIKey=RIAQSXMXNHJPGI-DPPGTGKWSA-N |
| Final Isomeric SMILES | O[C]1[CH][CH][CH][CH][C]1[C@H]2CC[C@]3(C2)C[C@@H](C[NH]3C[C]4[CH][CH][CH][CH][CH]4)[S](=O)(=O)O[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | O[C]1[CH][CH][CH][CH][C]1[C@H]1CC[C@]2(C1)C[C@@H](C[NH]2C[C]1[CH][CH][CH][CH][CH]1)S(=O)(=O)O[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1790.546087 |
| Thermal correction to Energy | 0.595083 |
| Thermal correction to Enthalpy | 0.596028 |
| Thermal correction to Gibbs energy | 0.506519 |
