| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH2+][C@@H](c1ccc(cn1)Br)c2cc(ccc2Br)Br |
| Molar mass | 446.87071 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.21018 |
| Number of basis functions | 358 |
| Zero Point Vibrational Energy | 0.276224 |
| InChI | InChI=1/C14H14Br3N2/c1-2-18-14(13-6-4-10(16)8-19-13)11-7-9(15)3-5-12(11)17/h3-8,14H,2,18H2,1H3/t14-/m1/s1 |
| Number of occupied orbitals | 108 |
| Energy at 0K | -8356.399331 |
| Input SMILES | CC[NH2+][C@H](c1cc(Br)ccc1Br)c1ccc(cn1)Br |
| Number of orbitals | 358 |
| Number of virtual orbitals | 250 |
| Standard InChI | InChI=1S/C14H14Br3N2/c1-2-18-14(13-6-4-10(16)8-19-13)11-7-9(15)3-5-12(11)17/h3-8,14H,2,18H2,1H3/t14-/m1/s1 |
| Total Energy | -8356.381699 |
| Entropy | 2.306054D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -8356.380755 |
| Standard InChI Key | InChIKey=KHTDMFXKJOEAEV-CQSZACIVSA-N |
| Final Isomeric SMILES | CC[NH2][C@@H]([C]1[CH][CH][C](Br)[CH][N]1)[C]2[CH][C](Br)[CH][CH][C]2Br |
| SMILES | CC[NH2][C@H]([C]1[CH][C]([CH][CH][C]1Br)Br)[C]1[CH][CH][C]([CH][N]1)Br |
| Gibbs energy | -8356.44951 |
| Thermal correction to Energy | 0.293856 |
| Thermal correction to Enthalpy | 0.294801 |
| Thermal correction to Gibbs energy | 0.226045 |
