| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(s1)[C@@H](C2=CCCCC2)[NH3+] |
| Molar mass | 208.116 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.74434 |
| Number of basis functions | 250 |
| Zero Point Vibrational Energy | 0.303304 |
| InChI | InChI=1/C12H18NS/c1-9-7-8-11(14-9)12(13)10-5-3-2-4-6-10/h5,7-8,12H,2-4,6H2,1,13H3/t12-/m1/s1 |
| Number of occupied orbitals | 56 |
| Energy at 0K | -916.326409 |
| Input SMILES | Cc1ccc(s1)[C@@H](C1=CCCCC1)[NH3+] |
| Number of orbitals | 250 |
| Number of virtual orbitals | 194 |
| Standard InChI | InChI=1S/C12H18NS/c1-9-7-8-11(14-9)12(13)10-5-3-2-4-6-10/h5,7-8,12H,2-4,6H2,1,13H3/t12-/m1/s1 |
| Total Energy | -916.312891 |
| Entropy | 1.868690D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -916.311947 |
| Standard InChI Key | InChIKey=HVLFZYRIWJKRAG-GFCCVEGCSA-N |
| Final Isomeric SMILES | Cc1sc(cc1)[C@H]([NH3])C2=CCCCC2 |
| SMILES | [NH3][C@@H](C1=[CH][CH]=C(S1)C)C1=CCCCC1 |
| Gibbs energy | -916.367662 |
| Thermal correction to Energy | 0.316823 |
| Thermal correction to Enthalpy | 0.317767 |
| Thermal correction to Gibbs energy | 0.262051 |
