| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(c(c(c1)Cl)NC(=O)c2cc(cnc2Cl)Br)Cl |
| Molar mass | 377.87291 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.71631 |
| Number of basis functions | 324 |
| Zero Point Vibrational Energy | 0.169856 |
| InChI | InChI=1/C12H6BrCl3N2O/c13-6-4-7(11(16)17-5-6)12(19)18-10-8(14)2-1-3-9(10)15/h1-5H,(H,18,19)/f/h18H |
| Number of occupied orbitals | 93 |
| Energy at 0K | -4589.836586 |
| Input SMILES | Brc1cnc(c(c1)C(=O)Nc1c(Cl)cccc1Cl)Cl |
| Number of orbitals | 324 |
| Number of virtual orbitals | 231 |
| Standard InChI | InChI=1S/C12H6BrCl3N2O/c13-6-4-7(11(16)17-5-6)12(19)18-10-8(14)2-1-3-9(10)15/h1-5H,(H,18,19) |
| Total Energy | -4589.820428 |
| Entropy | 2.192554D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4589.819483 |
| Standard InChI Key | InChIKey=PDUHKAAVWBELOY-UHFFFAOYSA-N |
| Final Isomeric SMILES | Cl[C]1[CH][CH][CH][C](Cl)[C]1NC(=O)[C]2[CH][C](Br)[CH][N][C]2Cl |
| SMILES | Br[C]1[CH][N][C]([C]([CH]1)C(=O)N[C]1[C]([CH][CH][CH][C]1Cl)Cl)[Cl] |
| Gibbs energy | -4589.884854 |
| Thermal correction to Energy | 0.186015 |
| Thermal correction to Enthalpy | 0.186959 |
| Thermal correction to Gibbs energy | 0.121588 |
