| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN(c1ccccc1F)[C@@H](C[NH3+])c2ccc(s2)Br |
| Molar mass | 343.02798 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.68692 |
| Number of basis functions | 338 |
| Zero Point Vibrational Energy | 0.315086 |
| InChI | InChI=1/C14H17BrFN2S/c1-2-18(11-6-4-3-5-10(11)16)12(9-17)13-7-8-14(15)19-13/h3-8,12H,2,9H2,1,17H3/t12-/m0/s1 |
| Number of occupied orbitals | 87 |
| Energy at 0K | -3715.224651 |
| Input SMILES | CCN(c1ccccc1F)[C@H](c1ccc(s1)Br)C[NH3+] |
| Number of orbitals | 338 |
| Number of virtual orbitals | 251 |
| Standard InChI | InChI=1S/C14H17BrFN2S/c1-2-18(11-6-4-3-5-10(11)16)12(9-17)13-7-8-14(15)19-13/h3-8,12H,2,9H2,1,17H3/t12-/m0/s1 |
| Total Energy | -3715.2069 |
| Entropy | 2.233943D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3715.205956 |
| Standard InChI Key | InChIKey=KXBWIZANSPKCOH-LBPRGKRZSA-N |
| Final Isomeric SMILES | CCN([C]1[CH][CH][CH][CH][C]1F)[C@@H](C[NH3])c2sc(Br)cc2 |
| SMILES | [NH3]C[C@H](N([C]1[CH][CH][CH][CH][C]1F)CC)C1=[CH][CH]=C(S1)Br |
| Gibbs energy | -3715.272561 |
| Thermal correction to Energy | 0.332837 |
| Thermal correction to Enthalpy | 0.333782 |
| Thermal correction to Gibbs energy | 0.267177 |
