| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCOc1c(cc(cc1Br)Br)C[NH2+]C[C@H]2CCCN2CC |
| Molar mass | 433.04901 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.56964 |
| Number of basis functions | 414 |
| Zero Point Vibrational Energy | 0.458185 |
| InChI | InChI=1/C17H27Br2N2O/c1-3-8-22-17-13(9-14(18)10-16(17)19)11-20-12-15-6-5-7-21(15)4-2/h9-10,15H,3-8,11-12,20H2,1-2H3/t15-/m1/s1 |
| Number of occupied orbitals | 110 |
| Energy at 0K | -5982.352498 |
| Input SMILES | CCCOc1c(C[NH2+]C[C@H]2CCCN2CC)cc(cc1Br)Br |
| Number of orbitals | 414 |
| Number of virtual orbitals | 304 |
| Standard InChI | InChI=1S/C17H27Br2N2O/c1-3-8-22-17-13(9-14(18)10-16(17)19)11-20-12-15-6-5-7-21(15)4-2/h9-10,15H,3-8,11-12,20H2,1-2H3/t15-/m1/s1 |
| Total Energy | -5982.329741 |
| Entropy | 2.692973D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -5982.328797 |
| Standard InChI Key | InChIKey=GOTNYRMFYGJJNT-OAHLLOKOSA-N |
| Final Isomeric SMILES | CCCO[C]1[C](Br)[CH][C](Br)[CH][C]1C[NH2]C[C@H]2CCCN2CC |
| SMILES | CCCO[C]1[C]([CH][C]([CH][C]1Br)Br)C[NH2]C[C@H]1CCCN1CC |
| Gibbs energy | -5982.409088 |
| Thermal correction to Energy | 0.480942 |
| Thermal correction to Enthalpy | 0.481886 |
| Thermal correction to Gibbs energy | 0.401595 |
