| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(c(cc1Br)Cl)NCc2cc(cc(c2O)Cl)Cl |
| Molar mass | 378.89331 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.82215 |
| Number of basis functions | 330 |
| Zero Point Vibrational Energy | 0.207445 |
| InChI | InChI=1/C13H9BrCl3NO/c14-8-1-2-12(10(16)4-8)18-6-7-3-9(15)5-11(17)13(7)19/h1-5,18-19H,6H2 |
| Number of occupied orbitals | 94 |
| Energy at 0K | -4574.953822 |
| Input SMILES | Brc1ccc(c(c1)Cl)NCc1cc(Cl)cc(c1O)Cl |
| Number of orbitals | 330 |
| Number of virtual orbitals | 236 |
| Standard InChI | InChI=1S/C13H9BrCl3NO/c14-8-1-2-12(10(16)4-8)18-6-7-3-9(15)5-11(17)13(7)19/h1-5,18-19H,6H2 |
| Total Energy | -4574.936865 |
| Entropy | 2.243233D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4574.935921 |
| Standard InChI Key | InChIKey=JUKZFPHXHWRATP-UHFFFAOYSA-N |
| Final Isomeric SMILES | O[C]1[C](Cl)[CH][C](Cl)[CH][C]1CN[C]2[CH][CH][C](Br)[CH][C]2Cl |
| SMILES | Br[C]1[CH][CH][C]([C]([CH]1)Cl)NC[C]1[CH][C]([CH][C]([C]1O)Cl)Cl |
| Gibbs energy | -4575.002803 |
| Thermal correction to Energy | 0.224402 |
| Thermal correction to Enthalpy | 0.225347 |
| Thermal correction to Gibbs energy | 0.158464 |
