| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1cc(ccc1OC[C@H](C[NH+](Cc2cc(c(c(c2)OC)OC)OC)[C@@H]3CCS(=O)(=O)C3)O)C=O |
| Molar mass | 524.19543 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.37971 |
| Number of basis functions | 612 |
| Zero Point Vibrational Energy | 0.625878 |
| InChI | InChI=1/C25H35NO9S/c1-31-22-9-17(14-27)5-6-21(22)35-15-20(28)13-26(19-7-8-36(29,30)16-19)12-18-10-23(32-2)25(34-4)24(11-18)33-3/h5-6,9-11,14,19-20,26,28H,7-8,12-13,15-16H2,1-4H3,(H,29,30)/t19-,20+/m1/s1/f/h29H |
| Number of occupied orbitals | 139 |
| Energy at 0K | -2091.219684 |
| Input SMILES | COc1cc(C=O)ccc1OC[C@H](C[NH+]([C@@H]1CCS(=O)(=O)C1)Cc1cc(OC)c(c(c1)OC)OC)O |
| Number of orbitals | 612 |
| Number of virtual orbitals | 473 |
| Standard InChI | InChI=1S/C25H35NO9S/c1-31-22-9-17(14-27)5-6-21(22)35-15-20(28)13-26(19-7-8-36(29,30)16-19)12-18-10-23(32-2)25(34-4)24(11-18)33-3/h5-6,9-11,14,19-20,26,28H,7-8,12-13,15-16H2,1-4H3,(H,29,30)/t19-,20+/m1/s1 |
| Total Energy | -2091.18465 |
| Entropy | 3.692671D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2091.183706 |
| Standard InChI Key | InChIKey=VTHDREFHWSOXQU-UXHICEINSA-N |
| Final Isomeric SMILES | COc1cc(C=O)ccc1OC[C@@H](O)C[NH](Cc2cc(OC)c(OC)c(OC)c2)[C@@H]3CC[S](O)(=O)C3 |
| SMILES | COc1cc(C=O)ccc1OC[C@H](C[NH]([C@@H]1CC[S@](=O)(C1)O)Cc1cc(OC)c(c(c1)OC)OC)O |
| Gibbs energy | -2091.293803 |
| Thermal correction to Energy | 0.660912 |
| Thermal correction to Enthalpy | 0.661856 |
| Thermal correction to Gibbs energy | 0.551759 |
