| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)C(=O)C2=C(C(=O)N([C@H]2c3ccc(c(c3)OC)OC)Cc4ccco4)[O-])C |
| Molar mass | 446.16036 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.78542 |
| Number of basis functions | 543 |
| Zero Point Vibrational Energy | 0.484166 |
| InChI | InChI=1/C26H24NO6/c1-15-7-8-16(2)19(12-15)24(28)22-23(17-9-10-20(31-3)21(13-17)32-4)27(26(30)25(22)29)14-18-6-5-11-33-18/h5-13,23H,14H2,1-4H3/t23-/m0/s1 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1501.680042 |
| Input SMILES | COc1cc(ccc1OC)[C@@H]1N(Cc2ccco2)C(=O)C(=C1C(=O)c1cc(C)ccc1C)[O-] |
| Number of orbitals | 543 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C26H24NO6/c1-15-7-8-16(2)19(12-15)24(28)22-23(17-9-10-20(31-3)21(13-17)32-4)27(26(30)25(22)29)14-18-6-5-11-33-18/h5-13,23H,14H2,1-4H3/t23-/m0/s1 |
| Total Energy | -1501.650824 |
| Entropy | 3.202884D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1501.649879 |
| Standard InChI Key | InChIKey=OCICJCQKAOQKQC-QHCPKHFHSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][C]1OC)[C@H]2[C](C(=O)[C]3[CH][C](C)[CH][CH][C]3C)C(=O)C(=O)N2Cc4occc4 |
| SMILES | CO[C]1[CH][C]([CH][CH][C]1OC)[C@@H]1N(CC2=[CH][CH]=CO2)C(=O)[C]([C]1[C](=O)[C]1[CH][C]([CH][CH][C]1C)C)=O |
| Gibbs energy | -1501.745373 |
| Thermal correction to Energy | 0.513385 |
| Thermal correction to Enthalpy | 0.514329 |
| Thermal correction to Gibbs energy | 0.418835 |
