| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)S(=O)(=O)c1cc\2c(cc1c3ccccc3O)CN(/C2=C\c4ccccc4)c5ccccc5O |
| Molar mass | 497.16608 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.83139 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.541377 |
| InChI | InChI=1/C30H29NO4S/c1-20(2)36(34,35)30-18-24-22(17-25(30)23-12-6-8-14-28(23)32)19-31(26-13-7-9-15-29(26)33)27(24)16-21-10-4-3-5-11-21/h3-18,20,32-35H,19H2,1-2H3/b27-16- |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1902.555792 |
| Input SMILES | Oc1ccccc1N1Cc2c(/C/1=C/c1ccccc1)cc(c(c2)c1ccccc1O)S(=O)(=O)C(C)C |
| Number of orbitals | 598 |
| Number of virtual orbitals | 467 |
| Standard InChI | InChI=1S/C30H29NO4S/c1-20(2)36(34,35)30-18-24-22(17-25(30)23-12-6-8-14-28(23)32)19-31(26-13-7-9-15-29(26)33)27(24)16-21-10-4-3-5-11-21/h3-18,20,32-35H,19H2,1-2H3/b27-16- |
| Total Energy | -1902.526081 |
| Entropy | 3.156431D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1902.525137 |
| Standard InChI Key | InChIKey=CJEGEIQRHJFCBK-YUMHPJSZSA-N |
| Final Isomeric SMILES | CC(C)[S](O)(O)c1cc2c(CN(c3ccccc3O)\C2=C/c4ccccc4)cc1c5ccccc5O |
| SMILES | Oc1ccccc1N1Cc2c(/C/1=C/c1ccccc1)cc(c(c2)c1ccccc1O)S(C(C)C)(O)O |
| Gibbs energy | -1902.619246 |
| Thermal correction to Energy | 0.571088 |
| Thermal correction to Enthalpy | 0.572032 |
| Thermal correction to Gibbs energy | 0.477923 |
