| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)C[NH3+])COc2c(cc(cc2Br)Br)Br |
| Molar mass | 447.85472 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.59441 |
| Number of basis functions | 356 |
| Zero Point Vibrational Energy | 0.264355 |
| InChI | InChI=1/C14H13Br3NO/c15-11-5-12(16)14(13(17)6-11)19-8-10-4-2-1-3-9(10)7-18/h1-6H,7-8H2,18H3 |
| Number of occupied orbitals | 108 |
| Energy at 0K | -8376.227716 |
| Input SMILES | [NH3+]Cc1ccccc1COc1c(Br)cc(cc1Br)Br |
| Number of orbitals | 356 |
| Number of virtual orbitals | 248 |
| Standard InChI | InChI=1S/C14H13Br3NO/c15-11-5-12(16)14(13(17)6-11)19-8-10-4-2-1-3-9(10)7-18/h1-6H,7-8H2,18H3 |
| Total Energy | -8376.210542 |
| Entropy | 2.229851D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -8376.209598 |
| Standard InChI Key | InChIKey=LSTUMOXJRQXWOP-UHFFFAOYSA-N |
| Final Isomeric SMILES | [NH3]C[C]1[CH][CH][CH][CH][C]1CO[C]2[C](Br)[CH][C](Br)[CH][C]2Br |
| SMILES | [NH3]C[C]1[CH][CH][CH][CH][C]1CO[C]1[C]([CH][C]([CH][C]1Br)Br)Br |
| Gibbs energy | -8376.276081 |
| Thermal correction to Energy | 0.281529 |
| Thermal correction to Enthalpy | 0.282473 |
| Thermal correction to Gibbs energy | 0.21599 |
