| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN(c1ccccc1N)C(=O)c2cc(ccc2Cl)Br |
| Molar mass | 337.98215 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.84909 |
| Number of basis functions | 328 |
| Zero Point Vibrational Energy | 0.251419 |
| InChI | InChI=1/C14H12BrClN2O/c1-18(13-5-3-2-4-12(13)17)14(19)10-8-9(15)6-7-11(10)16/h2-8H,17H2,1H3 |
| Number of occupied orbitals | 85 |
| Energy at 0K | -3750.026114 |
| Input SMILES | Brc1ccc(c(c1)C(=O)N(c1ccccc1N)C)Cl |
| Number of orbitals | 328 |
| Number of virtual orbitals | 243 |
| Standard InChI | InChI=1S/C14H12BrClN2O/c1-18(13-5-3-2-4-12(13)17)14(19)10-8-9(15)6-7-11(10)16/h2-8H,17H2,1H3 |
| Total Energy | -3750.009527 |
| Entropy | 2.164951D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3750.008583 |
| Standard InChI Key | InChIKey=DCMFAIIIHQLEIE-UHFFFAOYSA-N |
| Final Isomeric SMILES | CN([C]1[CH][CH][CH][CH][C]1N)C(=O)[C]2[CH][C](Br)[CH][CH][C]2Cl |
| SMILES | Br[C]1[CH][CH][C]([C]([CH]1)C(=O)N([C]1[CH][CH][CH][CH][C]1N)C)Cl |
| Gibbs energy | -3750.073131 |
| Thermal correction to Energy | 0.268006 |
| Thermal correction to Enthalpy | 0.26895 |
| Thermal correction to Gibbs energy | 0.204402 |
