| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)C[C@H]2CC[C@]3(C2)C[C@@H](CN3S(=O)(=O)Oc4ccccc4)S(=O)(=O)Oc5ccccc5 |
| Molar mass | 527.14363 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.91386 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.563551 |
| InChI | InChI=1/C27H29NO6S2/c29-35(30,33-24-12-6-2-7-13-24)26-20-27(17-16-23(19-27)18-22-10-4-1-5-11-22)28(21-26)36(31,32)34-25-14-8-3-9-15-25/h1-15,23,26H,16-21H2/t23-,26+,27+/m1/s1 |
| Number of occupied orbitals | 139 |
| Energy at 0K | -2337.259517 |
| Input SMILES | O=S(=O)(N1C[C@H](C[C@]21CC[C@@H](C2)Cc1ccccc1)S(=O)(=O)Oc1ccccc1)Oc1ccccc1 |
| Number of orbitals | 606 |
| Number of virtual orbitals | 467 |
| Standard InChI | InChI=1S/C27H29NO6S2/c29-35(30,33-24-12-6-2-7-13-24)26-20-27(17-16-23(19-27)18-22-10-4-1-5-11-22)28(21-26)36(31,32)34-25-14-8-3-9-15-25/h1-15,23,26H,16-21H2/t23-,26+,27+/m1/s1 |
| Total Energy | -2337.229881 |
| Entropy | 3.273822D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2337.228937 |
| Standard InChI Key | InChIKey=WJVGYRGTDVYQFJ-NPAAKHOSSA-N |
| Final Isomeric SMILES | O=[S](=O)(O[C]1[CH][CH][CH][CH][CH]1)[C@@H]2CN([C@]3(CC[C@H](C[C]4[CH][CH][CH][CH][CH]4)C3)C2)[S](=O)(=O)O[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | O=S(=O)(N1C[C@H](C[C@]21CC[C@@H](C2)C[C]1[CH][CH][CH][CH][CH]1)S(=O)(=O)O[C]1[CH][CH][CH][CH][CH]1)O[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -2337.326546 |
| Thermal correction to Energy | 0.593187 |
| Thermal correction to Enthalpy | 0.594132 |
| Thermal correction to Gibbs energy | 0.496522 |
