| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)/N=C/c2cc(cc(c2[O-])[N+](=O)[O-])Br)OC([C@H](C(F)(F)F)F)(F)F |
| Molar mass | 484.95716 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.99302 |
| Number of basis functions | 466 |
| Zero Point Vibrational Energy | 0.248602 |
| InChI | InChI=1/C16H8BrF6N2O4/c17-9-5-8(13(26)11(6-9)25(27)28)7-24-10-3-1-2-4-12(10)29-16(22,23)14(18)15(19,20)21/h1-7,14H/t14-/m0/s1 |
| Number of occupied orbitals | 120 |
| Energy at 0K | -4185.094851 |
| Input SMILES | Brc1cc(/C=N/c2ccccc2OC([C@H](C(F)(F)F)F)(F)F)c(c(c1)[N+](=O)[O-])[O-] |
| Number of orbitals | 466 |
| Number of virtual orbitals | 346 |
| Standard InChI | InChI=1S/C16H8BrF6N2O4/c17-9-5-8(13(26)11(6-9)25(27)28)7-24-10-3-1-2-4-12(10)29-16(22,23)14(18)15(19,20)21/h1-7,14H/t14-/m0/s1 |
| Total Energy | -4185.070948 |
| Entropy | 2.798457D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4185.070004 |
| Standard InChI Key | InChIKey=GRCHCBONYBJXMD-AWEZNQCLSA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][C](Br)[CH][C](C=N[C]2[CH][CH][CH][CH][C]2OC(F)(F)[C@@H](F)C(F)(F)F)C1=O |
| SMILES | F[C@H](C(O[C]1[CH][CH][CH][CH][C]1/N=C/[C]1[CH][C]([CH][C](C1=O)[N]([O])[O])Br)(F)F)C(F)(F)F |
| Gibbs energy | -4185.15344 |
| Thermal correction to Energy | 0.272505 |
| Thermal correction to Enthalpy | 0.273449 |
| Thermal correction to Gibbs energy | 0.190013 |
