| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)cc(o2)C(=O)C3=C(C(=O)N([C@@H]3c4cccc(c4)[N+](=O)[O-])CCCN5CCOCC5)[O-] |
| Molar mass | 490.16143 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.25179 |
| Number of basis functions | 588 |
| Zero Point Vibrational Energy | 0.508508 |
| InChI | InChI=1/C26H24N3O7/c30-24(21-16-17-5-1-2-8-20(17)36-21)22-23(18-6-3-7-19(15-18)29(33)34)28(26(32)25(22)31)10-4-9-27-11-13-35-14-12-27/h1-3,5-8,15-16,23H,4,9-14H2/t23-/m1/s1 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1685.330361 |
| Input SMILES | O=C1C(=C([C@H](N1CCCN1CCOCC1)c1cccc(c1)[N+](=O)[O-])C(=O)c1cc2c(o1)cccc2)[O-] |
| Number of orbitals | 588 |
| Number of virtual orbitals | 459 |
| Standard InChI | InChI=1S/C26H24N3O7/c30-24(21-16-17-5-1-2-8-20(17)36-21)22-23(18-6-3-7-19(15-18)29(33)34)28(26(32)25(22)31)10-4-9-27-11-13-35-14-12-27/h1-3,5-8,15-16,23H,4,9-14H2/t23-/m1/s1 |
| Total Energy | -1685.301525 |
| Entropy | 3.224853D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1685.30058 |
| Standard InChI Key | InChIKey=MWRGFUYGJQLXIS-HSZRJFAPSA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][CH][CH][C]([CH]1)[C@@H]2[C](C(=O)C(=O)N2CCCN3CCOCC3)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][CH][C]([CH]1)[N]([O])[O])CCCN1CCOCC1)C1=[CH][C]2[C]([CH][CH][CH][CH]2)O1 |
| Gibbs energy | -1685.396729 |
| Thermal correction to Energy | 0.537344 |
| Thermal correction to Enthalpy | 0.538288 |
| Thermal correction to Gibbs energy | 0.442139 |
