| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(oc1)/C=C/2\CCC[C@@H]3C2=NN([C@@H]3c4ccco4)C(=O)COc5ccc(cc5C(=O)[O-])C(=O)[O-] |
| Molar mass | 488.12197 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.24635 |
| Number of basis functions | 580 |
| Zero Point Vibrational Energy | 0.455936 |
| InChI | InChI=1/C26H20N2O8/c29-22(14-36-20-9-8-16(25(30)31)13-19(20)26(32)33)28-24(21-7-3-11-35-21)18-6-1-4-15(23(18)27-28)12-17-5-2-10-34-17/h2-3,5,7-13,18,24H,1,4,6,14H2/b15-12+/t18-,24+/m1/s1 |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1703.475464 |
| Input SMILES | O=C(N1N=C2[C@H]([C@H]1c1ccco1)CCC/C/2=C\c1ccco1)COc1ccc(cc1C(=O)[O-])C(=O)[O-] |
| Number of orbitals | 580 |
| Number of virtual orbitals | 452 |
| Standard InChI | InChI=1S/C26H20N2O8/c29-22(14-36-20-9-8-16(25(30)31)13-19(20)26(32)33)28-24(21-7-3-11-35-21)18-6-1-4-15(23(18)27-28)12-17-5-2-10-34-17/h2-3,5,7-13,18,24H,1,4,6,14H2/b15-12+/t18-,24+/m1/s1 |
| Total Energy | -1703.447414 |
| Entropy | 3.106893D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1703.44647 |
| Standard InChI Key | InChIKey=UQGCXHPJFUKZMQ-XJQTVCNQSA-N |
| Final Isomeric SMILES | [O][C]([O])[C]1[CH][C]([CH][CH][C]1OCC(=O)N2N=C\3[C@@H](CCCC3=C\c4occc4)[C@H]2c5occc5)C([O])=O |
| SMILES | O=C(N1N=C2[C@H]([C@H]1C1=[CH][CH]=CO1)CCC/C/2=C\C1=[CH][CH]=CO1)CO[C]1[CH][CH][C]([CH][C]1[C]([O])[O])[C]([O])=O |
| Gibbs energy | -1703.539102 |
| Thermal correction to Energy | 0.483987 |
| Thermal correction to Enthalpy | 0.484931 |
| Thermal correction to Gibbs energy | 0.392298 |
