| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)C(F)(F)F)NC(=O)C[NH+]2CCN(CC2)c3c(cc(cn3)[N+](=O)[O-])C(=O)N |
| Molar mass | 453.14981 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.2091 |
| Number of basis functions | 520 |
| Zero Point Vibrational Energy | 0.435292 |
| InChI | InChI=1/C19H20F3N6O4/c20-19(21,22)14-3-1-2-4-15(14)25-16(29)11-26-5-7-27(8-6-26)18-13(17(23)30)9-12(10-24-18)28(31)32/h1-4,9-10,26H,5-8,11H2,(H2,23,30)(H,25,29)/f/h25H,23H2 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1654.896352 |
| Input SMILES | O=C(Nc1ccccc1C(F)(F)F)C[NH+]1CCN(CC1)c1ncc(cc1C(=O)N)[N+](=O)[O-] |
| Number of orbitals | 520 |
| Number of virtual orbitals | 403 |
| Standard InChI | InChI=1S/C19H20F3N6O4/c20-19(21,22)14-3-1-2-4-15(14)25-16(29)11-26-5-7-27(8-6-26)18-13(17(23)30)9-12(10-24-18)28(31)32/h1-4,9-10,26H,5-8,11H2,(H2,23,30)(H,25,29) |
| Total Energy | -1654.870023 |
| Entropy | 2.962167D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1654.869078 |
| Standard InChI Key | InChIKey=UKXJPJASRJIJDV-UHFFFAOYSA-N |
| Final Isomeric SMILES | NC(=O)[C]1[CH][C]([CH][N][C]1N2CC[NH](CC2)CC(=O)N[C]3[CH][CH][CH][CH][C]3C(F)(F)F)N([O])[O] |
| SMILES | O=C(N[C]1[CH][CH][CH][CH][C]1C(F)(F)F)C[NH]1CC[N@](CC1)[C]1[N][CH][C]([CH][C]1[C]([NH2])=O)[N]([O])[O] |
| Gibbs energy | -1654.957395 |
| Thermal correction to Energy | 0.461622 |
| Thermal correction to Enthalpy | 0.462566 |
| Thermal correction to Gibbs energy | 0.374249 |
