| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)S(=O)(=O)c1cccc(c1)[C@@H]2c3cc4c(cc3C(=O)[C@H]([C@H]2C(=O)c5ccccc5)SC)OCO4 |
| Molar mass | 522.11708 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.6265 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.524227 |
| InChI | InChI=1/C28H28O6S2/c1-16(2)36(31,32)19-11-7-10-18(12-19)24-20-13-22-23(34-15-33-22)14-21(20)27(30)28(35-3)25(24)26(29)17-8-5-4-6-9-17/h4-14,16,24-25,28,31-32H,15H2,1-3H3/t24-,25-,28+/m1/s1 |
| Number of occupied orbitals | 137 |
| Energy at 0K | -2319.06454 |
| Input SMILES | CS[C@H]1[C@H]([C@H](c2cccc(c2)S(=O)(=O)C(C)C)c2c(C1=O)cc1c(c2)OCO1)C(=O)c1ccccc1 |
| Number of orbitals | 600 |
| Number of virtual orbitals | 463 |
| Standard InChI | InChI=1S/C28H28O6S2/c1-16(2)36(31,32)19-11-7-10-18(12-19)24-20-13-22-23(34-15-33-22)14-21(20)27(30)28(35-3)25(24)26(29)17-8-5-4-6-9-17/h4-14,16,24-25,28,31-32H,15H2,1-3H3/t24-,25-,28+/m1/s1 |
| Total Energy | -2319.033514 |
| Entropy | 3.293544D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2319.03257 |
| Standard InChI Key | InChIKey=QAOBJGHZUMYORI-SKVJQKLOSA-N |
| Final Isomeric SMILES | CS[C@H]1[C@H]([C@H](c2cccc(c2)[S](O)(O)C(C)C)c3cc4OCOc4cc3C1=O)C(=O)c5ccccc5 |
| SMILES | CS[C@H]1[C@H]([C@H](c2cccc(c2)S(C(C)C)(O)O)c2c(C1=O)cc1c(c2)OCO1)C(=O)c1ccccc1 |
| Gibbs energy | -2319.130767 |
| Thermal correction to Energy | 0.555253 |
| Thermal correction to Enthalpy | 0.556197 |
| Thermal correction to Gibbs energy | 0.458 |
