| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)C(=O)CS[C@@H]2NN[C@H](N2N)[C@@H]3C=C(N=N3)C |
| Molar mass | 332.14193 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.571 |
| Number of basis functions | 389 |
| Zero Point Vibrational Energy | 0.377971 |
| InChI | InChI=1/C15H20N6OS/c1-9-3-5-11(6-4-9)13(22)8-23-15-20-19-14(21(15)16)12-7-10(2)17-18-12/h3-7,12,14-15,19-20H,8,16H2,1-2H3/t12-,14+,15+/m0/s1 |
| Number of occupied orbitals | 88 |
| Energy at 0K | -1378.195699 |
| Input SMILES | NN1[C@@H](NN[C@H]1[C@H]1N=NC(=C1)C)SCC(=O)c1ccc(cc1)C |
| Number of orbitals | 389 |
| Number of virtual orbitals | 301 |
| Standard InChI | InChI=1S/C15H20N6OS/c1-9-3-5-11(6-4-9)13(22)8-23-15-20-19-14(21(15)16)12-7-10(2)17-18-12/h3-7,12,14-15,19-20H,8,16H2,1-2H3/t12-,14+,15+/m0/s1 |
| Total Energy | -1378.174517 |
| Entropy | 2.582190D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1378.173573 |
| Standard InChI Key | InChIKey=WXPXGQSPDALDES-NWANDNLSSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)C(=O)CS[C@@H]2NN[C@@H]([C@@H]3C=C(C)N=N3)N2N |
| SMILES | NN1[C@@H](NN[C@H]1[C@H]1N=NC(=C1)C)SCC(=O)[C]1[CH][CH][C]([CH][CH]1)C |
| Gibbs energy | -1378.250561 |
| Thermal correction to Energy | 0.399153 |
| Thermal correction to Enthalpy | 0.400097 |
| Thermal correction to Gibbs energy | 0.323109 |
