| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1c(c(c(c(c1F)F)NC(=O)[C@H]2CC=CC[C@@H]2C(=O)[O-])F)F |
| Molar mass | 316.05968 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.7193 |
| Number of basis functions | 350 |
| Zero Point Vibrational Energy | 0.241586 |
| InChI | InChI=1/C14H10F4NO3/c15-8-5-9(16)11(18)12(10(8)17)19-13(20)6-3-1-2-4-7(6)14(21)22/h1-2,5-7H,3-4H2,(H,19,20)/t6-,7-/m0/s1/f/h19H |
| Number of occupied orbitals | 81 |
| Energy at 0K | -1212.549466 |
| Input SMILES | O=C([C@H]1CC=CC[C@@H]1C(=O)[O-])Nc1c(F)c(F)cc(c1F)F |
| Number of orbitals | 350 |
| Number of virtual orbitals | 269 |
| Standard InChI | InChI=1S/C14H10F4NO3/c15-8-5-9(16)11(18)12(10(8)17)19-13(20)6-3-1-2-4-7(6)14(21)22/h1-2,5-7H,3-4H2,(H,19,20)/t6-,7-/m0/s1 |
| Total Energy | -1212.531747 |
| Entropy | 2.221700D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1212.530803 |
| Standard InChI Key | InChIKey=SEZDCAOCNSLGKJ-BQBZGAKWSA-N |
| Final Isomeric SMILES | [O]C(=O)[C@H]1CC=CC[C@@H]1C(=O)N[C]2[C](F)[C](F)[CH][C](F)[C]2F |
| SMILES | O=C([C@H]1CC=CC[C@@H]1[C]([O])=O)N[C]1[C]([C]([CH][C]([C]1F)F)F)F |
| Gibbs energy | -1212.597043 |
| Thermal correction to Energy | 0.259305 |
| Thermal correction to Enthalpy | 0.260249 |
| Thermal correction to Gibbs energy | 0.194009 |
