| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(cc(c1)Cl)/C=C(\C#N)/C(=N/c2nnc(s2)SCc3ccc(cc3)Cl)/[O-] |
| Molar mass | 444.97514 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.84962 |
| Number of basis functions | 458 |
| Zero Point Vibrational Energy | 0.28235 |
| InChI | InChI=1/C19H11Cl2N4OS2/c20-15-6-4-12(5-7-15)11-27-19-25-24-18(28-19)23-17(26)14(10-22)8-13-2-1-3-16(21)9-13/h1-9H,11H2/b14-8+ |
| Number of occupied orbitals | 114 |
| Energy at 0K | -2732.271465 |
| Input SMILES | N#C/C(=C\c1cccc(c1)Cl)/C(=N/c1nnc(s1)SCc1ccc(cc1)Cl)/[O-] |
| Number of orbitals | 458 |
| Number of virtual orbitals | 344 |
| Standard InChI | InChI=1S/C19H11Cl2N4OS2/c20-15-6-4-12(5-7-15)11-27-19-25-24-18(28-19)23-17(26)14(10-22)8-13-2-1-3-16(21)9-13/h1-9H,11H2/b14-8+ |
| Total Energy | -2732.247413 |
| Entropy | 2.963978D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2732.246469 |
| Standard InChI Key | InChIKey=KPHRNNLZRHWFTL-RIYZIHGNSA-N |
| Final Isomeric SMILES | Cl[C]1[CH][CH][C]([CH][CH]1)CSC2=N[N][C]([N]C(=O)C(=C/[C]3[CH][CH][CH][C](Cl)[CH]3)/C#N)S2 |
| SMILES | N#C/C(=C\[C]1[CH][CH][CH][C]([CH]1)Cl)/[C]([N][C]1[N]N=C(S1)SC[C]1[CH][CH][C]([CH][CH]1)Cl)=O |
| Gibbs energy | -2732.33484 |
| Thermal correction to Energy | 0.306402 |
| Thermal correction to Enthalpy | 0.307346 |
| Thermal correction to Gibbs energy | 0.218975 |
