| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(cc(c1)[N+](=O)[O-])[C@H]2C(=C(C(=O)N2CCO)[O-])C(=O)c3cccc(c3)OCc4ccc(cc4)Cl |
| Molar mass | 507.0959 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.08389 |
| Number of basis functions | 584 |
| Zero Point Vibrational Energy | 0.452052 |
| InChI | InChI=1/C26H20ClN2O7/c27-19-9-7-16(8-10-19)15-36-21-6-2-4-18(14-21)24(31)22-23(28(11-12-30)26(33)25(22)32)17-3-1-5-20(13-17)29(34)35/h1-10,13-14,23,30H,11-12,15H2/t23-/m0/s1 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -2088.102595 |
| Input SMILES | OCCN1C(=O)C(=C([C@@H]1c1cccc(c1)[N+](=O)[O-])C(=O)c1cccc(c1)OCc1ccc(cc1)Cl)[O-] |
| Number of orbitals | 584 |
| Number of virtual orbitals | 452 |
| Standard InChI | InChI=1S/C26H20ClN2O7/c27-19-9-7-16(8-10-19)15-36-21-6-2-4-18(14-21)24(31)22-23(28(11-12-30)26(33)25(22)32)17-3-1-5-20(13-17)29(34)35/h1-10,13-14,23,30H,11-12,15H2/t23-/m0/s1 |
| Total Energy | -2088.072776 |
| Entropy | 3.285796D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2088.071832 |
| Standard InChI Key | InChIKey=NCYNHODVLGFTTH-QHCPKHFHSA-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][CH][C]([CH]3)OC[C]4[CH][CH][C](Cl)[CH][CH]4)C(=O)C(=O)N2CCO |
| SMILES | OCCN1C(=O)[C]([C]([C](=O)[C]2[CH][CH][CH][C]([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 | -2088.169798 |
| Thermal correction to Energy | 0.481871 |
| Thermal correction to Enthalpy | 0.482815 |
| Thermal correction to Gibbs energy | 0.384849 |
