| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]([C@@H](c1cc(cs1)Br)[NH+](C)C[C@@H]2CCCCO2)N |
| Molar mass | 347.07927 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.77618 |
| Number of basis functions | 352 |
| Zero Point Vibrational Energy | 0.404855 |
| InChI | InChI=1/C14H24BrN2OS/c1-10(16)14(13-7-11(15)9-19-13)17(2)8-12-5-3-4-6-18-12/h7,9-10,12,14,17H,3-6,8,16H2,1-2H3/t10-,12+,14+/m1/s1 |
| Number of occupied orbitals | 90 |
| Energy at 0K | -3694.64749 |
| Input SMILES | C[C@H]([C@H]([NH+](C[C@@H]1CCCCO1)C)c1scc(c1)Br)N |
| Number of orbitals | 352 |
| Number of virtual orbitals | 262 |
| Standard InChI | InChI=1S/C14H24BrN2OS/c1-10(16)14(13-7-11(15)9-19-13)17(2)8-12-5-3-4-6-18-12/h7,9-10,12,14,17H,3-6,8,16H2,1-2H3/t10-,12+,14+/m1/s1 |
| Total Energy | -3694.628507 |
| Entropy | 2.334194D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3694.627563 |
| Standard InChI Key | InChIKey=IRSDHXAAMINBPY-OSMZGAPFSA-N |
| Final Isomeric SMILES | C[C@@H](N)[C@H]([NH](C)C[C@@H]1CCCCO1)c2scc(Br)c2 |
| SMILES | C[C@H]([C@@H](C1=[CH][C](=CS1)Br)[NH](C[C@@H]1CCCCO1)C)N |
| Gibbs energy | -3694.697157 |
| Thermal correction to Energy | 0.423838 |
| Thermal correction to Enthalpy | 0.424782 |
| Thermal correction to Gibbs energy | 0.355188 |
