| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)N[C@H](S2)[C@@H]3C=CN=N3 |
| Molar mass | 203.05172 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.13099 |
| Number of basis functions | 232 |
| Zero Point Vibrational Energy | 0.190079 |
| InChI | InChI=1/C10H9N3S/c1-2-4-9-7(3-1)12-10(14-9)8-5-6-11-13-8/h1-6,8,10,12H/t8-,10+/m0/s1 |
| Number of occupied orbitals | 53 |
| Energy at 0K | -944.510345 |
| Input SMILES | C1=C[C@H](N=N1)[C@@H]1Nc2c(S1)cccc2 |
| Number of orbitals | 232 |
| Number of virtual orbitals | 179 |
| Standard InChI | InChI=1S/C10H9N3S/c1-2-4-9-7(3-1)12-10(14-9)8-5-6-11-13-8/h1-6,8,10,12H/t8-,10+/m0/s1 |
| Total Energy | -944.500206 |
| Entropy | 1.620493D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -944.499261 |
| Standard InChI Key | InChIKey=KQGJBIFCEFOKPU-WCBMZHEXSA-N |
| Final Isomeric SMILES | [CH]1[CH][CH][C]2S[C@@H](N[C]2[CH]1)[C@@H]3C=CN=N3 |
| SMILES | C1=C[C@H](N=N1)[C@@H]1N[C]2[C]([CH][CH][CH][CH]2)S1 |
| Gibbs energy | -944.547576 |
| Thermal correction to Energy | 0.200219 |
| Thermal correction to Enthalpy | 0.201163 |
| Thermal correction to Gibbs energy | 0.152848 |
