| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(c(cc1Br)Cl)NC(=O)c2c(ccc(n2)N)Cl |
| Molar mass | 358.92278 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.34051 |
| Number of basis functions | 324 |
| Zero Point Vibrational Energy | 0.199104 |
| InChI | InChI=1/C12H8BrCl2N3O/c13-6-1-3-9(8(15)5-6)17-12(19)11-7(14)2-4-10(16)18-11/h1-5H,(H2,16,18)(H,17,19)/f/h17H,16H2 |
| Number of occupied orbitals | 89 |
| Energy at 0K | -4185.961715 |
| Input SMILES | Brc1ccc(c(c1)Cl)NC(=O)c1nc(N)ccc1Cl |
| Number of orbitals | 324 |
| Number of virtual orbitals | 235 |
| Standard InChI | InChI=1S/C12H8BrCl2N3O/c13-6-1-3-9(8(15)5-6)17-12(19)11-7(14)2-4-10(16)18-11/h1-5H,(H2,16,18)(H,17,19) |
| Total Energy | -4185.945552 |
| Entropy | 2.191212D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4185.944608 |
| Standard InChI Key | InChIKey=MEMNFMXFECUFRM-UHFFFAOYSA-N |
| Final Isomeric SMILES | N[C]1[CH][CH][C](Cl)[C]([N]1)C(=O)N[C]2[CH][CH][C](Br)[CH][C]2Cl |
| SMILES | Br[C]1[CH][CH][C]([C]([CH]1)Cl)NC(=O)[C]1[N][C]([CH][CH][C]1Cl)N |
| Gibbs energy | -4186.009939 |
| Thermal correction to Energy | 0.215268 |
| Thermal correction to Enthalpy | 0.216212 |
| Thermal correction to Gibbs energy | 0.150881 |
