| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)C(=O)C2=C(C(=O)N([C@@H]2c3cccc(c3)OCC=C)c4nc(c(s4)C(=O)OC)C)[O-] |
| Molar mass | 503.12768 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.07492 |
| Number of basis functions | 590 |
| Zero Point Vibrational Energy | 0.483881 |
| InChI | InChI=1/C27H23N2O6S/c1-5-13-35-19-8-6-7-18(14-19)21-20(22(30)17-11-9-15(2)10-12-17)23(31)25(32)29(21)27-28-16(3)24(36-27)26(33)34-4/h5-12,14,21H,1,13H2,2-4H3/t21-/m1/s1 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1990.961122 |
| Input SMILES | C=CCOc1cccc(c1)[C@H]1N(c2nc(c(s2)C(=O)OC)C)C(=O)C(=C1C(=O)c1ccc(cc1)C)[O-] |
| Number of orbitals | 590 |
| Number of virtual orbitals | 458 |
| Standard InChI | InChI=1S/C27H23N2O6S/c1-5-13-35-19-8-6-7-18(14-19)21-20(22(30)17-11-9-15(2)10-12-17)23(31)25(32)29(21)27-28-16(3)24(36-27)26(33)34-4/h5-12,14,21H,1,13H2,2-4H3/t21-/m1/s1 |
| Total Energy | -1990.928607 |
| Entropy | 3.485360D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1990.927663 |
| Standard InChI Key | InChIKey=KVTVRGSEYXFCDM-OAQYLSRUSA-N |
| Final Isomeric SMILES | COC(=O)[C]1S[C]([N][C]1C)N2[C@H]([C]3[CH][CH][CH][C]([CH]3)OCC=C)[C](C(=O)[C]4[CH][CH][C](C)[CH][CH]4)C(=O)C2=O |
| SMILES | C=CCO[C]1[CH][CH][CH][C]([CH]1)[C@H]1N([C]2[N][C]([C](S2)C(=O)OC)C)C(=O)[C]([C]1[C](=O)[C]1[CH][CH][C]([CH][CH]1)C)=O |
| Gibbs energy | -1991.031579 |
| Thermal correction to Energy | 0.516396 |
| Thermal correction to Enthalpy | 0.51734 |
| Thermal correction to Gibbs energy | 0.413424 |
