| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1[C@H](c2ccn[nH]2)Br)Br |
| Molar mass | 313.90542 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.4227 |
| Number of basis functions | 256 |
| Zero Point Vibrational Energy | 0.173503 |
| InChI | InChI=1/C10H8Br2N2/c11-8-3-1-7(2-4-8)10(12)9-5-6-13-14-9/h1-6,10H,(H,13,14)/t10-/m1/s1/f/h14H |
| Number of occupied orbitals | 76 |
| Energy at 0K | -5631.818132 |
| Input SMILES | Br[C@@H](c1ccn[nH]1)c1ccc(cc1)Br |
| Number of orbitals | 256 |
| Number of virtual orbitals | 180 |
| Standard InChI | InChI=1S/C10H8Br2N2/c11-8-3-1-7(2-4-8)10(12)9-5-6-13-14-9/h1-6,10H,(H,13,14)/t10-/m1/s1 |
| Total Energy | -5631.806448 |
| Entropy | 1.842931D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -5631.805504 |
| Standard InChI Key | InChIKey=LAWNWWPYHRUZHT-SNVBAGLBSA-N |
| Final Isomeric SMILES | Br[C]1[CH][CH][C]([CH][CH]1)[C@@H](Br)[C]2[CH][CH][N]N2 |
| SMILES | Br[C@@H]([C]1[CH][CH][N][NH]1)[C]1[CH][CH][C]([CH][CH]1)Br |
| Gibbs energy | -5631.860451 |
| Thermal correction to Energy | 0.185187 |
| Thermal correction to Enthalpy | 0.186131 |
| Thermal correction to Gibbs energy | 0.131184 |
