| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(c(nc1)N)Cn2cc(cn2)Br |
| Molar mass | 252.00106 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.6589 |
| Number of basis functions | 243 |
| Zero Point Vibrational Energy | 0.190763 |
| InChI | InChI=1/C9H9BrN4/c10-8-4-13-14(6-8)5-7-2-1-3-12-9(7)11/h1-4,6H,5H2,(H2,11,12)/f/h11H2 |
| Number of occupied orbitals | 63 |
| Energy at 0K | -3133.522668 |
| Input SMILES | Brc1cnn(c1)Cc1cccnc1N |
| Number of orbitals | 243 |
| Number of virtual orbitals | 180 |
| Standard InChI | InChI=1S/C9H9BrN4/c10-8-4-13-14(6-8)5-7-2-1-3-12-9(7)11/h1-4,6H,5H2,(H2,11,12) |
| Total Energy | -3133.511614 |
| Entropy | 1.747543D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3133.510669 |
| Standard InChI Key | InChIKey=PEJTZGYANFAVME-UHFFFAOYSA-N |
| Final Isomeric SMILES | N[C]1[N][CH][CH][CH][C]1CN2[CH][C](Br)[CH][N]2 |
| SMILES | Br[C]1[CH][N][N]([CH]1)C[C]1[CH][CH][CH][N][C]1N |
| Gibbs energy | -3133.562772 |
| Thermal correction to Energy | 0.201817 |
| Thermal correction to Enthalpy | 0.202761 |
| Thermal correction to Gibbs energy | 0.150658 |
