| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc2c(c(c1)[N+](=O)[O-])C(=O)N(C2=O)CC(=O)NCc3ccc(cc3)Oc4ccc(cc4)F |
| Molar mass | 449.10231 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.82731 |
| Number of basis functions | 527 |
| Zero Point Vibrational Energy | 0.388865 |
| InChI | InChI=1/C23H16FN3O6/c24-15-6-10-17(11-7-15)33-16-8-4-14(5-9-16)12-25-20(28)13-26-22(29)18-2-1-3-19(27(31)32)21(18)23(26)30/h1-11H,12-13H2,(H,25,28)/f/h25H |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1591.784643 |
| Input SMILES | Fc1ccc(cc1)Oc1ccc(cc1)CNC(=O)CN1C(=O)c2c(C1=O)cccc2[N+](=O)[O-] |
| Number of orbitals | 527 |
| Number of virtual orbitals | 411 |
| Standard InChI | InChI=1S/C23H16FN3O6/c24-15-6-10-17(11-7-15)33-16-8-4-14(5-9-16)12-25-20(28)13-26-22(29)18-2-1-3-19(27(31)32)21(18)23(26)30/h1-11H,12-13H2,(H,25,28) |
| Total Energy | -1591.758699 |
| Entropy | 3.088546D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1591.757755 |
| Standard InChI Key | InChIKey=UVEXAOHLMMYKSS-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][CH][CH][C]2[C]1C(=O)N(CC(=O)NC[C]3[CH][CH][C]([CH][CH]3)O[C]4[CH][CH][C](F)[CH][CH]4)C2=O |
| SMILES | O=C(CN1C(=O)[C]2[C]([CH][CH][CH][C]2[N]([O])[O])C1=O)NC[C]1[CH][CH][C]([CH][CH]1)O[C]1[CH][CH][C]([CH][CH]1)F |
| Gibbs energy | -1591.84984 |
| Thermal correction to Energy | 0.414808 |
| Thermal correction to Enthalpy | 0.415753 |
| Thermal correction to Gibbs energy | 0.323668 |
