| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1c(cc(c(c1/C=N/Nc2c(c(c(c(c2F)F)F)F)F)O)Br)Br |
| Molar mass | 457.86888 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.50433 |
| Number of basis functions | 385 |
| Zero Point Vibrational Energy | 0.177247 |
| InChI | InChI=1/C13H5Br2F5N2O/c14-5-1-4(13(23)6(15)2-5)3-21-22-12-10(19)8(17)7(16)9(18)11(12)20/h1-3,22-23H/b21-3+ |
| Number of occupied orbitals | 110 |
| Energy at 0K | -6315.636487 |
| Input SMILES | Brc1cc(/C=N/Nc2c(F)c(F)c(c(c2F)F)F)c(c(c1)Br)O |
| Number of orbitals | 385 |
| Number of virtual orbitals | 275 |
| Standard InChI | InChI=1S/C13H5Br2F5N2O/c14-5-1-4(13(23)6(15)2-5)3-21-22-12-10(19)8(17)7(16)9(18)11(12)20/h1-3,22-23H/b21-3+ |
| Total Energy | -6315.616982 |
| Entropy | 2.430689D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -6315.616037 |
| Standard InChI Key | InChIKey=ATNBTPSXTHNNLE-WSVFEZOKSA-N |
| Final Isomeric SMILES | O[C]1[C](Br)[CH][C](Br)[CH][C]1\C=N\N[C]2[C](F)[C](F)[C](F)[C](F)[C]2F |
| SMILES | Br[C]1[CH][C]([C]([C]([CH]1)Br)O)/C=N/N[C]1[C]([C]([C]([C]([C]1F)F)F)F)F |
| Gibbs energy | -6315.688508 |
| Thermal correction to Energy | 0.196752 |
| Thermal correction to Enthalpy | 0.197696 |
| Thermal correction to Gibbs energy | 0.125226 |
