| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1cnc(s1)C2(CCCCC2)[NH3+] |
| Molar mass | 211.1269 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.18843 |
| Number of basis functions | 252 |
| Zero Point Vibrational Energy | 0.316474 |
| InChI | InChI=1/C11H19N2S/c1-2-9-8-13-10(14-9)11(12)6-4-3-5-7-11/h8H,2-7H2,1,12H3 |
| Number of occupied orbitals | 57 |
| Energy at 0K | -933.509812 |
| Input SMILES | CCc1cnc(s1)C1([NH3+])CCCCC1 |
| Number of orbitals | 252 |
| Number of virtual orbitals | 195 |
| Standard InChI | InChI=1S/C11H19N2S/c1-2-9-8-13-10(14-9)11(12)6-4-3-5-7-11/h8H,2-7H2,1,12H3 |
| Total Energy | -933.496383 |
| Entropy | 1.852524D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -933.495439 |
| Standard InChI Key | InChIKey=GCEAJVSXLXINFE-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCc1sc(nc1)C2([NH3])CCCCC2 |
| SMILES | CCC1=[CH][N]=[C](S1)C1([NH3])CCCCC1 |
| Gibbs energy | -933.550672 |
| Thermal correction to Energy | 0.329903 |
| Thermal correction to Enthalpy | 0.330848 |
| Thermal correction to Gibbs energy | 0.275614 |
