| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@H]1N=NC(=S)[C@H]2N1[C@@H]3C=C(S[C@@H]3C2)CC |
| Molar mass | 267.08639 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.37724 |
| Number of basis functions | 297 |
| Zero Point Vibrational Energy | 0.302028 |
| InChI | InChI=1/C12H17N3S2/c1-3-7-5-8-10(17-7)6-9-12(16)14-13-11(4-2)15(8)9/h5,8-11H,3-4,6H2,1-2H3/t8-,9+,10-,11+/m1/s1 |
| Number of occupied orbitals | 71 |
| Energy at 0K | -1422.276928 |
| Input SMILES | CCC1=C[C@@H]2[C@H](S1)C[C@@H]1N2[C@@H](CC)N=NC1=S |
| Number of orbitals | 297 |
| Number of virtual orbitals | 226 |
| Standard InChI | InChI=1S/C12H17N3S2/c1-3-7-5-8-10(17-7)6-9-12(16)14-13-11(4-2)15(8)9/h5,8-11H,3-4,6H2,1-2H3/t8-,9+,10-,11+/m1/s1 |
| Total Energy | -1422.261216 |
| Entropy | 2.091430D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1422.260271 |
| Standard InChI Key | InChIKey=DLQNOJUHQQCKNK-YTWAJWBKSA-N |
| Final Isomeric SMILES | CC[C@H]1N=NC(=S)[C@@H]2C[C@H]3SC(=C[C@H]3N12)CC |
| SMILES | CCC1=C[C@@H]2[C@H](S1)C[C@@H]1[N@@]2[C@@H](CC)N=NC1=S |
| Gibbs energy | -1422.322627 |
| Thermal correction to Energy | 0.31774 |
| Thermal correction to Enthalpy | 0.318685 |
| Thermal correction to Gibbs energy | 0.256329 |
