| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)cc(o2)C(=O)C3=C(C(=O)N([C@H]3c4ccc(cc4)[N+](=O)[O-])Cc5ccco5)[O-] |
| Molar mass | 443.08793 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.40498 |
| Number of basis functions | 525 |
| Zero Point Vibrational Energy | 0.377035 |
| InChI | InChI=1/C24H15N2O7/c27-22(19-12-15-4-1-2-6-18(15)33-19)20-21(14-7-9-16(10-8-14)26(30)31)25(24(29)23(20)28)13-17-5-3-11-32-17/h1-12,21H,13H2/t21-/m0/s1 |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1550.026836 |
| Input SMILES | O=C1C(=C([C@@H](N1Cc1ccco1)c1ccc(cc1)[N+](=O)[O-])C(=O)c1cc2c(o1)cccc2)[O-] |
| Number of orbitals | 525 |
| Number of virtual orbitals | 410 |
| Standard InChI | InChI=1S/C24H15N2O7/c27-22(19-12-15-4-1-2-6-18(15)33-19)20-21(14-7-9-16(10-8-14)26(30)31)25(24(29)23(20)28)13-17-5-3-11-32-17/h1-12,21H,13H2/t21-/m0/s1 |
| Total Energy | -1550.002163 |
| Entropy | 2.860674D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1550.001219 |
| Standard InChI Key | InChIKey=DZINVUIOOMCFIS-NRFANRHFSA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][CH][C]([CH][CH]1)[C@H]2[C](C(=O)C(=O)N2Cc3occc3)C(=O)C4=C[C]5[CH][CH][CH][CH][C]5O4 |
| SMILES | O=[C]([C]1[C](=O)C(=O)N([C@H]1[C]1[CH][CH][C]([CH][CH]1)[N]([O])[O])CC1=[CH][CH]=CO1)C1=[CH][C]2[C]([CH][CH][CH][CH]2)O1 |
| Gibbs energy | -1550.08651 |
| Thermal correction to Energy | 0.401708 |
| Thermal correction to Enthalpy | 0.402652 |
| Thermal correction to Gibbs energy | 0.317362 |
