| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)C2=C[C@@H](N=N2)[C@H]3NN[C@@H](N3N)S |
| Molar mass | 276.11572 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.56473 |
| Number of basis functions | 321 |
| Zero Point Vibrational Energy | 0.305154 |
| InChI | InChI=1/C12H16N6S/c1-7-2-4-8(5-3-7)9-6-10(15-14-9)11-16-17-12(19)18(11)13/h2-6,10-12,16-17,19H,13H2,1H3/t10-,11+,12+/m1/s1 |
| Number of occupied orbitals | 73 |
| Energy at 0K | -1187.472656 |
| Input SMILES | S[C@H]1NN[C@@H](N1N)[C@@H]1N=NC(=C1)c1ccc(cc1)C |
| Number of orbitals | 321 |
| Number of virtual orbitals | 248 |
| Standard InChI | InChI=1S/C12H16N6S/c1-7-2-4-8(5-3-7)9-6-10(15-14-9)11-16-17-12(19)18(11)13/h2-6,10-12,16-17,19H,13H2,1H3/t10-,11+,12+/m1/s1 |
| Total Energy | -1187.456104 |
| Entropy | 2.202482D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1187.45516 |
| Standard InChI Key | InChIKey=JWXSAFFDDGSCDW-WOPDTQHZSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)C2=C[C@@H](N=N2)[C@H]3NN[C@H](S)N3N |
| SMILES | S[C@H]1NN[C@@H](N1N)[C@@H]1N=NC(=C1)[C]1[CH][CH][C]([CH][CH]1)C |
| Gibbs energy | -1187.520827 |
| Thermal correction to Energy | 0.321705 |
| Thermal correction to Enthalpy | 0.32265 |
| Thermal correction to Gibbs energy | 0.256983 |
