| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CSc1ccc(cc1)[C@H]([C@@H](CO)[NH3+])O |
| Molar mass | 214.09018 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.2344 |
| Number of basis functions | 246 |
| Zero Point Vibrational Energy | 0.27627 |
| InChI | InChI=1/C10H16NO2S/c1-14-8-4-2-7(3-5-8)10(13)9(11)6-12/h2-5,9-10,12-13H,6H2,1,11H3/t9-,10-/m1/s1 |
| Number of occupied orbitals | 57 |
| Energy at 0K | -989.188108 |
| Input SMILES | OC[C@H]([C@@H](c1ccc(cc1)SC)O)[NH3+] |
| Number of orbitals | 246 |
| Number of virtual orbitals | 189 |
| Standard InChI | InChI=1S/C10H16NO2S/c1-14-8-4-2-7(3-5-8)10(13)9(11)6-12/h2-5,9-10,12-13H,6H2,1,11H3/t9-,10-/m1/s1 |
| Total Energy | -989.173806 |
| Entropy | 1.928962D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -989.172862 |
| Standard InChI Key | InChIKey=SHYJSSAPSODVLU-NXEZZACHSA-N |
| Final Isomeric SMILES | CS[C]1[CH][CH][C]([CH][CH]1)[C@@H](O)[C@H]([NH3])CO |
| SMILES | OC[C@H]([C@@H]([C]1[CH][CH][C]([CH][CH]1)SC)O)[NH3] |
| Gibbs energy | -989.230374 |
| Thermal correction to Energy | 0.290572 |
| Thermal correction to Enthalpy | 0.291516 |
| Thermal correction to Gibbs energy | 0.234004 |
