| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN(CC(=O)Nc1ccc(c(c1)C(F)(F)F)Cl)C(=O)COC(=O)c2cccc(c2)[N+](=O)[O-] |
| Molar mass | 473.06015 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.43412 |
| Number of basis functions | 514 |
| Zero Point Vibrational Energy | 0.361558 |
| InChI | InChI=1/C19H15ClF3N3O6/c1-25(9-16(27)24-12-5-6-15(20)14(8-12)19(21,22)23)17(28)10-32-18(29)11-3-2-4-13(7-11)26(30)31/h2-8H,9-10H2,1H3,(H,24,27)/f/h24H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -2098.134483 |
| Input SMILES | O=C(CN(C(=O)COC(=O)c1cccc(c1)[N+](=O)[O-])C)Nc1ccc(c(c1)C(F)(F)F)Cl |
| Number of orbitals | 514 |
| Number of virtual orbitals | 393 |
| Standard InChI | InChI=1S/C19H15ClF3N3O6/c1-25(9-16(27)24-12-5-6-15(20)14(8-12)19(21,22)23)17(28)10-32-18(29)11-3-2-4-13(7-11)26(30)31/h2-8H,9-10H2,1H3,(H,24,27) |
| Total Energy | -2098.106729 |
| Entropy | 3.193694D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2098.105785 |
| Standard InChI Key | InChIKey=RQLXEYGQJUWJOV-UHFFFAOYSA-N |
| Final Isomeric SMILES | CN(CC(=O)N[C]1[CH][CH][C](Cl)[C]([CH]1)C(F)(F)F)C(=O)COC(=O)[C]2[CH][CH][CH][C]([CH]2)N([O])[O] |
| SMILES | O=C(CN(C(=O)COC(=O)[C]1[CH][CH][CH][C]([CH]1)[N]([O])[O])C)N[C]1[CH][CH][C]([C]([CH]1)C(F)(F)F)Cl |
| Gibbs energy | -2098.201005 |
| Thermal correction to Energy | 0.389312 |
| Thermal correction to Enthalpy | 0.390256 |
| Thermal correction to Gibbs energy | 0.295036 |
