| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](C/N=C(\C)/c1cccs1)/N=C(\C)/c2cccs2 |
| Molar mass | 290.09114 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.23386 |
| Number of basis functions | 329 |
| Zero Point Vibrational Energy | 0.322244 |
| InChI | InChI=1/C15H18N2S2/c1-11(17-13(3)15-7-5-9-19-15)10-16-12(2)14-6-4-8-18-14/h4-9,11H,10H2,1-3H3/t11-/m1/s1 |
| Number of occupied orbitals | 77 |
| Energy at 0K | -1482.051884 |
| Input SMILES | C[C@@H](/N=C(/c1cccs1)\C)C/N=C(/c1cccs1)\C |
| Number of orbitals | 329 |
| Number of virtual orbitals | 252 |
| Standard InChI | InChI=1S/C15H18N2S2/c1-11(17-13(3)15-7-5-9-19-15)10-16-12(2)14-6-4-8-18-14/h4-9,11H,10H2,1-3H3/t11-/m1/s1 |
| Total Energy | -1482.033312 |
| Entropy | 2.346872D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1482.032368 |
| Standard InChI Key | InChIKey=PQWMSOFECDVPSP-LLVKDONJSA-N |
| Final Isomeric SMILES | C[C@H](CN=C(C)c1sccc1)N=C(C)c2sccc2 |
| SMILES | C[C@@H](/N=C(/C1=[CH][CH]=[CH]S1)\C)C/N=C(/C1=[CH][CH]=[CH]S1)\C |
| Gibbs energy | -1482.10234 |
| Thermal correction to Energy | 0.340815 |
| Thermal correction to Enthalpy | 0.34176 |
| Thermal correction to Gibbs energy | 0.271787 |
