| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1csc(n1)NC2=[NH+]CCCCC2 |
| Molar mass | 210.10649 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.16719 |
| Number of basis functions | 246 |
| Zero Point Vibrational Energy | 0.27901 |
| InChI | InChI=1/C10H16N3S/c1-8-7-14-10(12-8)13-9-5-3-2-4-6-11-9/h7H,2-6H2,1H3,(H2,11,12,13)/f/h11,13H |
| Number of occupied orbitals | 56 |
| Energy at 0K | -948.402567 |
| Input SMILES | Cc1csc(n1)NC1=[NH+]CCCCC1 |
| Number of orbitals | 246 |
| Number of virtual orbitals | 190 |
| Standard InChI | InChI=1S/C10H16N3S/c1-8-7-14-10(12-8)13-9-5-3-2-4-6-11-9/h7H,2-6H2,1H3,(H2,11,12,13) |
| Total Energy | -948.390079 |
| Entropy | 1.778803D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -948.389135 |
| Standard InChI Key | InChIKey=RTAVUKCTKHCUDP-UHFFFAOYSA-N |
| Final Isomeric SMILES | Cc1csc(N[C]2CCCCCN2)n1 |
| SMILES | CC1=CS[C](=N1)[NH][C]1[NH]CCCCC1 |
| Gibbs energy | -948.44217 |
| Thermal correction to Energy | 0.291498 |
| Thermal correction to Enthalpy | 0.292442 |
| Thermal correction to Gibbs energy | 0.239407 |
