| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)[C@H]2[C@H]3CC=C[C@@H]3c4c(ccc(c4N2)O)[N+](=O)[O-] |
| Molar mass | 308.11609 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.26541 |
| Number of basis functions | 377 |
| Zero Point Vibrational Energy | 0.334535 |
| InChI | InChI=1/C18H16N2O3/c21-15-10-9-14(20(22)23)16-12-7-4-8-13(12)17(19-18(15)16)11-5-2-1-3-6-11/h1-7,9-10,12-13,17,19,21H,8H2/t12-,13-,17-/m0/s1 |
| Number of occupied orbitals | 81 |
| Energy at 0K | -1023.941813 |
| Input SMILES | Oc1ccc(c2c1N[C@@H](c1ccccc1)[C@@H]1[C@@H]2C=CC1)[N+](=O)[O-] |
| Number of orbitals | 377 |
| Number of virtual orbitals | 296 |
| Standard InChI | InChI=1S/C18H16N2O3/c21-15-10-9-14(20(22)23)16-12-7-4-8-13(12)17(19-18(15)16)11-5-2-1-3-6-11/h1-7,9-10,12-13,17,19,21H,8H2/t12-,13-,17-/m0/s1 |
| Total Energy | -1023.924719 |
| Entropy | 2.146805D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1023.923775 |
| Standard InChI Key | InChIKey=OQZUHDZTFTWFBP-DCGLDWPTSA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][CH][C](O)[C]2N[C@@H]([C]3[CH][CH][CH][CH][CH]3)[C@H]4CC=C[C@@H]4[C]12 |
| SMILES | O[C]1[CH][CH][C]([C]2[C]1N[C@@H]([C]1[CH][CH][CH][CH][CH]1)[C@@H]1[C@@H]2C=CC1)[N]([O])[O] |
| Gibbs energy | -1023.987782 |
| Thermal correction to Energy | 0.351629 |
| Thermal correction to Enthalpy | 0.352573 |
| Thermal correction to Gibbs energy | 0.288566 |
