| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cc(ccc1OCC=C)[C@H]2C(=C(C(=O)N2Cc3ccco3)[O-])C(=O)/C=C/c4ccccc4 |
| Molar mass | 484.17601 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.04526 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.527235 |
| InChI | InChI=1/C29H26NO6/c1-3-16-36-24-15-13-21(18-25(24)34-4-2)27-26(23(31)14-12-20-9-6-5-7-10-20)28(32)29(33)30(27)19-22-11-8-17-35-22/h3,5-15,17-18,27H,1,4,16,19H2,2H3/b14-12+/t27-/m0/s1 |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1616.364902 |
| Input SMILES | C=CCOc1ccc(cc1OCC)[C@@H]1N(Cc2ccco2)C(=O)C(=C1C(=O)/C=C/c1ccccc1)[O-] |
| Number of orbitals | 592 |
| Number of virtual orbitals | 464 |
| Standard InChI | InChI=1S/C29H26NO6/c1-3-16-36-24-15-13-21(18-25(24)34-4-2)27-26(23(31)14-12-20-9-6-5-7-10-20)28(32)29(33)30(27)19-22-11-8-17-35-22/h3,5-15,17-18,27H,1,4,16,19H2,2H3/b14-12+/t27-/m0/s1 |
| Total Energy | -1616.333442 |
| Entropy | 3.426832D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1616.332498 |
| Standard InChI Key | InChIKey=BCASEZCUXSETSE-ZCUZSRHZSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][C]([CH][CH][C]1OCC=C)[C@H]2[C](C(=O)\C=C\[C]3[CH][CH][CH][CH][CH]3)C(=O)C(=O)N2Cc4occc4 |
| SMILES | C=CCO[C]1[CH][CH][C]([CH][C]1OCC)[C@@H]1N(CC2=[CH][CH]=CO2)C(=O)[C]([C]1[C](=O)/C=C/[C]1[CH][CH][CH][CH][CH]1)=O |
| Gibbs energy | -1616.434669 |
| Thermal correction to Energy | 0.558695 |
| Thermal correction to Enthalpy | 0.559639 |
| Thermal correction to Gibbs energy | 0.457468 |
