| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(nc(c1C#N)SCC#C)C |
| Molar mass | 202.05647 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.04229 |
| Number of basis functions | 234 |
| Zero Point Vibrational Energy | 0.194426 |
| InChI | InChI=1/C11H10N2S/c1-4-5-14-11-10(7-12)8(2)6-9(3)13-11/h1,6H,5H2,2-3H3 |
| Number of occupied orbitals | 53 |
| Energy at 0K | -928.526249 |
| Input SMILES | C#CCSc1nc(C)cc(c1C#N)C |
| Number of orbitals | 234 |
| Number of virtual orbitals | 181 |
| Standard InChI | InChI=1S/C11H10N2S/c1-4-5-14-11-10(7-12)8(2)6-9(3)13-11/h1,6H,5H2,2-3H3 |
| Total Energy | -928.512334 |
| Entropy | 1.907496D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -928.51139 |
| Standard InChI Key | InChIKey=MTURAPUSVBOQRX-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][C](C)[C](C#N)[C]([N]1)SCC#C |
| SMILES | C#CCS[C]1[N][C]([CH][C]([C]1C#N)C)C |
| Gibbs energy | -928.568262 |
| Thermal correction to Energy | 0.208341 |
| Thermal correction to Enthalpy | 0.209285 |
| Thermal correction to Gibbs energy | 0.152413 |
