| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1c(n(c-2c1CCC(=O)c3c2nccc3S(=O)(=O)Oc4ccccc4)c5ccccc5O)C |
| Molar mass | 504.13551 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.71194 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.50158 |
| InChI | InChI=1/C27H28N2O6S/c1-3-34-27-17(2)29(20-11-7-8-12-21(20)30)26-19(27)13-14-22(31)24-23(15-16-28-25(24)26)36(32,33)35-18-9-5-4-6-10-18/h4-12,15-17,19,26-27,30H,3,13-14H2,1-2H3/t17-,19-,26-,27+/m1/s1 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1991.394889 |
| Input SMILES | CCOc1c(C)n(c2c1CCC(=O)c1c2nccc1S(=O)(=O)Oc1ccccc1)c1ccccc1O |
| Number of orbitals | 592 |
| Number of virtual orbitals | 460 |
| Standard InChI | InChI=1S/C27H28N2O6S/c1-3-34-27-17(2)29(20-11-7-8-12-21(20)30)26-19(27)13-14-22(31)24-23(15-16-28-25(24)26)36(32,33)35-18-9-5-4-6-10-18/h4-12,15-17,19,26-27,30H,3,13-14H2,1-2H3/t17-,19-,26-,27+/m1/s1 |
| Total Energy | -1991.36493 |
| Entropy | 3.193527D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1991.363986 |
| Standard InChI Key | InChIKey=BPWOBABQAMOUAJ-KVQHCOEKSA-N |
| Final Isomeric SMILES | CCO[C@H]1[C@@H](C)N([C@@H]2[C@H]1CCC(=O)c3c2nccc3[S](=O)(=O)Oc4ccccc4)c5ccccc5O |
| SMILES | CCO[C@H]1[C@@H](C)N([C@@H]2[C@H]1CCC(=O)c1c2nccc1S(=O)(=O)Oc1ccccc1)c1ccccc1O |
| Gibbs energy | -1991.459201 |
| Thermal correction to Energy | 0.531539 |
| Thermal correction to Enthalpy | 0.532483 |
| Thermal correction to Gibbs energy | 0.437268 |
