| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)[C@@H]2C(=C(C(=O)N2CCCCCC(=O)[O-])[O-])C(=O)c3ccc(cc3)[N+](=O)[O-])F |
| Molar mass | 454.11763 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.16117 |
| Number of basis functions | 533 |
| Zero Point Vibrational Energy | 0.419227 |
| InChI | InChI=1/C23H19FN2O7/c24-17-7-4-3-6-16(17)20-19(21(29)14-9-11-15(12-10-14)26(32)33)22(30)23(31)25(20)13-5-1-2-8-18(27)28/h3-4,6-7,9-12,20H,1-2,5,8,13H2/t20-/m1/s1 |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1613.901765 |
| Input SMILES | [O-]C(=O)CCCCCN1C(=O)C(=C([C@H]1c1ccccc1F)C(=O)c1ccc(cc1)[N+](=O)[O-])[O-] |
| Number of orbitals | 533 |
| Number of virtual orbitals | 414 |
| Standard InChI | InChI=1S/C23H19FN2O7/c24-17-7-4-3-6-16(17)20-19(21(29)14-9-11-15(12-10-14)26(32)33)22(30)23(31)25(20)13-5-1-2-8-18(27)28/h3-4,6-7,9-12,20H,1-2,5,8,13H2/t20-/m1/s1 |
| Total Energy | -1613.873524 |
| Entropy | 3.213114D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1613.872579 |
| Standard InChI Key | InChIKey=XGCPHVYSZMPDSB-HXUWFJFHSA-N |
| Final Isomeric SMILES | [O][C]([O])CCCCCN1[C@H]([C]2[CH][CH][CH][CH][C]2F)[C](C(=O)[C]3[CH][CH][C]([CH][CH]3)N([O])[O])C(=O)C1=O |
| SMILES | [O][C]([O])CCCCCN1C(=O)[C]([C]([C](=O)[C]2[CH][CH][C]([CH][CH]2)[N]([O])[O])[C@H]1[C]1[CH][CH][CH][CH][C]1F)=O |
| Gibbs energy | -1613.968378 |
| Thermal correction to Energy | 0.447468 |
| Thermal correction to Enthalpy | 0.448412 |
| Thermal correction to Gibbs energy | 0.352614 |
