| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CSCCC[NH3+] |
| Molar mass | 106.06905 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.45753 |
| Number of basis functions | 118 |
| Zero Point Vibrational Energy | 0.178408 |
| InChI | InChI=1/C4H12NS/c1-6-4-2-3-5/h2-4H2,1,5H3 |
| Number of occupied orbitals | 29 |
| Energy at 0K | -610.013132 |
| Input SMILES | CSCCC[NH3+] |
| Number of orbitals | 118 |
| Number of virtual orbitals | 89 |
| Standard InChI | InChI=1S/C4H12NS/c1-6-4-2-3-5/h2-4H2,1,5H3 |
| Total Energy | -610.004637 |
| Entropy | 1.450444D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -610.003693 |
| Standard InChI Key | InChIKey=DZIMSMQICFXBES-UHFFFAOYSA-N |
| Final Isomeric SMILES | CSCCC[NH3] |
| SMILES | CSCCC[NH3] |
| Gibbs energy | -610.046938 |
| Thermal correction to Energy | 0.186903 |
| Thermal correction to Enthalpy | 0.187847 |
| Thermal correction to Gibbs energy | 0.144602 |
