| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccn2c1nc(c2C)C(=O)C3=C(C(=O)N([C@@H]3c4ccc(c(c4)OC)OC)Cc5ccco5)[O-] |
| Molar mass | 486.16651 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.58622 |
| Number of basis functions | 588 |
| Zero Point Vibrational Energy | 0.504315 |
| InChI | InChI=1/C27H24N3O6/c1-15-7-5-11-29-16(2)22(28-26(15)29)24(31)21-23(17-9-10-19(34-3)20(13-17)35-4)30(27(33)25(21)32)14-18-8-6-12-36-18/h5-13,23H,14H2,1-4H3/t23-/m1/s1 |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1648.420261 |
| Input SMILES | COc1cc(ccc1OC)[C@H]1N(Cc2ccco2)C(=O)C(=C1C(=O)c1nc2n(c1C)cccc2C)[O-] |
| Number of orbitals | 588 |
| Number of virtual orbitals | 460 |
| Standard InChI | InChI=1S/C27H24N3O6/c1-15-7-5-11-29-16(2)22(28-26(15)29)24(31)21-23(17-9-10-19(34-3)20(13-17)35-4)30(27(33)25(21)32)14-18-8-6-12-36-18/h5-13,23H,14H2,1-4H3/t23-/m1/s1 |
| Total Energy | -1648.38957 |
| Entropy | 3.314640D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1648.388626 |
| Standard InChI Key | InChIKey=WZGFMOLHCBVKIH-HSZRJFAPSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][C]1OC)[C@@H]2[C](C(=O)C(=O)N2Cc3occc3)C(=O)C4=C(C)N5C=CC=C(C)[C]5[N]4 |
| 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[N][C]2[C](=[CH][CH]=CN2C=1C)C)=O |
| Gibbs energy | -1648.487452 |
| Thermal correction to Energy | 0.535006 |
| Thermal correction to Enthalpy | 0.53595 |
| Thermal correction to Gibbs energy | 0.437124 |
