| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1[C@@H]2[C@@H]([C@@]([NH+]=C(N2)O)(C(F)(F)F)[O-])C(=O)c3ccc(cc3)F)O |
| Molar mass | 398.08897 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.15549 |
| Number of basis functions | 448 |
| Zero Point Vibrational Energy | 0.328681 |
| InChI | InChI=1/C18H14F4N2O4/c19-11-5-1-10(2-6-11)15(26)13-14(9-3-7-12(25)8-4-9)23-16(27)24-17(13,28)18(20,21)22/h1-8,13-14,23-25,27H/t13-,14-,17+/m1/s1 |
| Number of occupied orbitals | 102 |
| Energy at 0K | -1495.528358 |
| Input SMILES | OC1=[NH+][C@@]([C@H]([C@H](N1)c1ccc(cc1)O)C(=O)c1ccc(cc1)F)([O-])C(F)(F)F |
| Number of orbitals | 448 |
| Number of virtual orbitals | 346 |
| Standard InChI | InChI=1S/C18H14F4N2O4/c19-11-5-1-10(2-6-11)15(26)13-14(9-3-7-12(25)8-4-9)23-16(27)24-17(13,28)18(20,21)22/h1-8,13-14,23-25,27H/t13-,14-,17+/m1/s1 |
| Total Energy | -1495.505745 |
| Entropy | 2.576891D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1495.504801 |
| Standard InChI Key | InChIKey=KYGMTTKLPGTNBJ-CPUCHLNUSA-N |
| Final Isomeric SMILES | [O][C@]1(N[C](O)N[C@H]([C]2[CH][CH][C](O)[CH][CH]2)[C@@H]1C(=O)[C]3[CH][CH][C](F)[CH][CH]3)C(F)(F)F |
| SMILES | O[C]1[NH][C@H]([C]2[CH][CH][C]([CH][CH]2)O)[C@@H]([C@@]([O])([NH]1)C(F)(F)F)C(=O)[C]1[CH][CH][C]([CH][CH]1)F |
| Gibbs energy | -1495.581631 |
| Thermal correction to Energy | 0.351294 |
| Thermal correction to Enthalpy | 0.352238 |
| Thermal correction to Gibbs energy | 0.275408 |
