| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=CCN1[C@H](C(=C(C1=O)[O-])C(=O)c2ccc(cc2)OCc3ccc(cc3)Cl)c4cccc(c4)[N+](=O)[O-] |
| Molar mass | 503.10099 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.97151 |
| Number of basis functions | 584 |
| Zero Point Vibrational Energy | 0.451607 |
| InChI | InChI=1/C27H20ClN2O6/c1-2-14-29-24(19-4-3-5-21(15-19)30(34)35)23(26(32)27(29)33)25(31)18-8-12-22(13-9-18)36-16-17-6-10-20(28)11-7-17/h2-13,15,24H,1,14,16H2/t24-/m0/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -2051.095432 |
| Input SMILES | C=CCN1C(=O)C(=C([C@@H]1c1cccc(c1)[N+](=O)[O-])C(=O)c1ccc(cc1)OCc1ccc(cc1)Cl)[O-] |
| Number of orbitals | 584 |
| Number of virtual orbitals | 453 |
| Standard InChI | InChI=1S/C27H20ClN2O6/c1-2-14-29-24(19-4-3-5-21(15-19)30(34)35)23(26(32)27(29)33)25(31)18-8-12-22(13-9-18)36-16-17-6-10-20(28)11-7-17/h2-13,15,24H,1,14,16H2/t24-/m0/s1 |
| Total Energy | -2051.065749 |
| Entropy | 3.272682D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2051.064805 |
| Standard InChI Key | InChIKey=SBHWAUXQEFRBEA-DEOSSOPVSA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][CH][CH][C]([CH]1)[C@H]2[C](C(=O)[C]3[CH][CH][C]([CH][CH]3)OC[C]4[CH][CH][C](Cl)[CH][CH]4)C(=O)C(=O)N2CC=C |
| SMILES | C=CCN1C(=O)[C]([C]([C](=O)[C]2[CH][CH][C]([CH][CH]2)OC[C]2[CH][CH][C]([CH][CH]2)Cl)[C@@H]1[C]1[CH][CH][CH][C]([CH]1)[N]([O])[O])=O |
| Gibbs energy | -2051.16238 |
| Thermal correction to Energy | 0.481289 |
| Thermal correction to Enthalpy | 0.482234 |
| Thermal correction to Gibbs energy | 0.384659 |
