| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(c(nc1)NN)C(=O)Nc2cc(ccc2Br)Br |
| Molar mass | 383.92213 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.65889 |
| Number of basis functions | 335 |
| Zero Point Vibrational Energy | 0.227893 |
| InChI | InChI=1/C12H10Br2N4O/c13-7-3-4-9(14)10(6-7)17-12(19)8-2-1-5-16-11(8)18-15/h1-6H,15H2,(H,16,18)(H,17,19)/f/h17-18H |
| Number of occupied orbitals | 94 |
| Energy at 0K | -5892.430855 |
| Input SMILES | NNc1ncccc1C(=O)Nc1cc(Br)ccc1Br |
| Number of orbitals | 335 |
| Number of virtual orbitals | 241 |
| Standard InChI | InChI=1S/C12H10Br2N4O/c13-7-3-4-9(14)10(6-7)17-12(19)8-2-1-5-16-11(8)18-15/h1-6H,15H2,(H,16,18)(H,17,19) |
| Total Energy | -5892.414325 |
| Entropy | 2.209660D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -5892.413381 |
| Standard InChI Key | InChIKey=DFSMSZDNJAKTCB-UHFFFAOYSA-N |
| Final Isomeric SMILES | NN[C]1[N][CH][CH][CH][C]1C(=O)N[C]2[CH][C](Br)[CH][CH][C]2Br |
| SMILES | NN[C]1[N][CH][CH][CH][C]1C(=O)N[C]1[CH][C]([CH][CH][C]1Br)Br |
| Gibbs energy | -5892.479262 |
| Thermal correction to Energy | 0.244423 |
| Thermal correction to Enthalpy | 0.245368 |
| Thermal correction to Gibbs energy | 0.179487 |
