| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cn1c2ccccc2nc1[C@@H](c3ccccc3Br)N |
| Molar mass | 315.03711 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.21671 |
| Number of basis functions | 328 |
| Zero Point Vibrational Energy | 0.283306 |
| InChI | InChI=1/C15H14BrN3/c1-19-13-9-5-4-8-12(13)18-15(19)14(17)10-6-2-3-7-11(10)16/h2-9,14H,17H2,1H3/t14-/m1/s1 |
| Number of occupied orbitals | 80 |
| Energy at 0K | -3309.130299 |
| Input SMILES | Brc1ccccc1[C@H](c1nc2c(n1C)cccc2)N |
| Number of orbitals | 328 |
| Number of virtual orbitals | 248 |
| Standard InChI | InChI=1S/C15H14BrN3/c1-19-13-9-5-4-8-12(13)18-15(19)14(17)10-6-2-3-7-11(10)16/h2-9,14H,17H2,1H3/t14-/m1/s1 |
| Total Energy | -3309.114982 |
| Entropy | 2.042998D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3309.114038 |
| Standard InChI Key | InChIKey=PLVULIRIDJGAMB-CQSZACIVSA-N |
| Final Isomeric SMILES | CN1[C]2[CH][CH][CH][CH][C]2[N][C]1[C@H](N)[C]3[CH][CH][CH][CH][C]3Br |
| SMILES | Br[C]1[CH][CH][CH][CH][C]1[C@H]([C]1[N][C]2[C]([CH][CH][CH][CH]2)N1C)N |
| Gibbs energy | -3309.17495 |
| Thermal correction to Energy | 0.298623 |
| Thermal correction to Enthalpy | 0.299567 |
| Thermal correction to Gibbs energy | 0.238655 |
