| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)c2nc(no2)CCl)Br |
| Molar mass | 271.9352 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.42597 |
| Number of basis functions | 241 |
| Zero Point Vibrational Energy | 0.148193 |
| InChI | InChI=1/C9H6BrClN2O/c10-7-4-2-1-3-6(7)9-12-8(5-11)13-14-9/h1-4H,5H2 |
| Number of occupied orbitals | 67 |
| Energy at 0K | -3557.250836 |
| Input SMILES | ClCc1noc(n1)c1ccccc1Br |
| Number of orbitals | 241 |
| Number of virtual orbitals | 174 |
| Standard InChI | InChI=1S/C9H6BrClN2O/c10-7-4-2-1-3-6(7)9-12-8(5-11)13-14-9/h1-4H,5H2 |
| Total Energy | -3557.239621 |
| Entropy | 1.788294D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3557.238677 |
| Standard InChI Key | InChIKey=JOPNZOAIFNPJOM-UHFFFAOYSA-N |
| Final Isomeric SMILES | ClCC1=NO[C]([N]1)[C]2[CH][CH][CH][CH][C]2Br |
| SMILES | ClC[C]1=NO[C]([N]1)[C]1[CH][CH][CH][CH][C]1Br |
| Gibbs energy | -3557.291995 |
| Thermal correction to Energy | 0.159408 |
| Thermal correction to Enthalpy | 0.160352 |
| Thermal correction to Gibbs energy | 0.107033 |
