| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc2c(cc1C)s/c(=N\C(=O)c3cc(n(n3)C)C)/n2CC#C |
| Molar mass | 344.16708 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.10842 |
| Number of basis functions | 412 |
| Zero Point Vibrational Energy | 0.431852 |
| InChI | InChI=1/C18H24N4OS/c1-6-7-22-15-8-11(2)12(3)9-16(15)24-18(22)19-17(23)14-10-13(4)21(5)20-14/h1,10-12,15-16H,7-9H2,2-5H3/t11-,12+,15+,16+/m0/s1 |
| Number of occupied orbitals | 92 |
| Energy at 0K | -1385.271977 |
| Input SMILES | C#CCn1/c(=N/C(=O)c2cc(n(n2)C)C)/sc2c1cc(C)c(c2)C |
| Number of orbitals | 412 |
| Number of virtual orbitals | 320 |
| Standard InChI | InChI=1S/C18H24N4OS/c1-6-7-22-15-8-11(2)12(3)9-16(15)24-18(22)19-17(23)14-10-13(4)21(5)20-14/h1,10-12,15-16H,7-9H2,2-5H3/t11-,12+,15+,16+/m0/s1 |
| Total Energy | -1385.249176 |
| Entropy | 2.615932D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1385.248231 |
| Standard InChI Key | InChIKey=NCSIKILCJASGKZ-UAXWRAGISA-N |
| Final Isomeric SMILES | C[C]1[CH][C]([N]N1C)C(=O)[N][C]2S[C@@H]3C[C@@H](C)[C@@H](C)C[C@H]3N2CC#C |
| SMILES | C#CCN1[C]([N]C(=O)[C]2[N][N]([C]([CH]2)C)C)S[C@H]2[C@H]1C[C@H](C)[C@@H](C2)C |
| Gibbs energy | -1385.326225 |
| Thermal correction to Energy | 0.454653 |
| Thermal correction to Enthalpy | 0.455597 |
| Thermal correction to Gibbs energy | 0.377603 |
