| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cnc(cc1C(=O)Nc2c(cc(cc2Cl)Br)Cl)F |
| Molar mass | 361.90246 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.55032 |
| Number of basis functions | 320 |
| Zero Point Vibrational Energy | 0.171866 |
| InChI | InChI=1/C12H6BrCl2FN2O/c13-7-4-8(14)11(9(15)5-7)18-12(19)6-1-2-17-10(16)3-6/h1-5H,(H,18,19)/f/h18H |
| Number of occupied orbitals | 89 |
| Energy at 0K | -4229.800716 |
| Input SMILES | Fc1nccc(c1)C(=O)Nc1c(Cl)cc(cc1Cl)Br |
| Number of orbitals | 320 |
| Number of virtual orbitals | 231 |
| Standard InChI | InChI=1S/C12H6BrCl2FN2O/c13-7-4-8(14)11(9(15)5-7)18-12(19)6-1-2-17-10(16)3-6/h1-5H,(H,18,19) |
| Total Energy | -4229.785006 |
| Entropy | 2.141674D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4229.784062 |
| Standard InChI Key | InChIKey=HNWXYWACMWGFMW-UHFFFAOYSA-N |
| Final Isomeric SMILES | F[C]1[CH][C]([CH][CH][N]1)C(=O)N[C]2[C](Cl)[CH][C](Br)[CH][C]2Cl |
| SMILES | F[C]1[N][CH][CH][C]([CH]1)C(=O)N[C]1[C]([CH][C]([CH][C]1Cl)Br)Cl |
| Gibbs energy | -4229.847916 |
| Thermal correction to Energy | 0.187577 |
| Thermal correction to Enthalpy | 0.188521 |
| Thermal correction to Gibbs energy | 0.124666 |
