| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1CN(C[C@@H](O1)C)S(=O)(=O)c2ccc(cc2)C(=O)OCc3cc4c(c(c3)Cl)OCCCO4 |
| Molar mass | 495.11185 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.92583 |
| Number of basis functions | 555 |
| Zero Point Vibrational Energy | 0.507905 |
| InChI | InChI=1/C23H26ClNO7S/c1-15-12-25(13-16(2)32-15)33(27,28)19-6-4-18(5-7-19)23(26)31-14-17-10-20(24)22-21(11-17)29-8-3-9-30-22/h4-7,10-11,15-16H,3,8-9,12-14H2,1-2H3/t15-,16-/m0/s1 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -2321.004936 |
| Input SMILES | C[C@@H]1O[C@@H](C)CN(C1)S(=O)(=O)c1ccc(cc1)C(=O)OCc1cc(Cl)c2c(c1)OCCCO2 |
| Number of orbitals | 555 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C23H26ClNO7S/c1-15-12-25(13-16(2)32-15)33(27,28)19-6-4-18(5-7-19)23(26)31-14-17-10-20(24)22-21(11-17)29-8-3-9-30-22/h4-7,10-11,15-16H,3,8-9,12-14H2,1-2H3/t15-,16-/m0/s1 |
| Total Energy | -2320.976348 |
| Entropy | 3.191581D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2320.975404 |
| Standard InChI Key | InChIKey=CIMKFYCMURVGBQ-HOTGVXAUSA-N |
| Final Isomeric SMILES | C[C@H]1CN(C[C@H](C)O1)[S](=O)(=O)[C]2[CH][CH][C]([CH][CH]2)C(=O)OC[C]3[CH][C](Cl)[C]4OCCCO[C]4[CH]3 |
| SMILES | C[C@@H]1O[C@@H](C)CN(C1)S(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)C(=O)OC[C]1[CH][C]([C]2[C]([CH]1)OCCCO2)Cl |
| Gibbs energy | -2321.070561 |
| Thermal correction to Energy | 0.536492 |
| Thermal correction to Enthalpy | 0.537437 |
| Thermal correction to Gibbs energy | 0.44228 |
