| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(=C)CSc1nnc(n1N)c2ccc(cc2Cl)Cl |
| Molar mass | 314.01597 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.5008 |
| Number of basis functions | 321 |
| Zero Point Vibrational Energy | 0.246858 |
| InChI | InChI=1/C12H12Cl2N4S/c1-7(2)6-19-12-17-16-11(18(12)15)9-4-3-8(13)5-10(9)14/h3-5H,1,6,15H2,2H3 |
| Number of occupied orbitals | 81 |
| Energy at 0K | -1995.34566 |
| Input SMILES | CC(=C)CSc1nnc(n1N)c1ccc(cc1Cl)Cl |
| Number of orbitals | 321 |
| Number of virtual orbitals | 240 |
| Standard InChI | InChI=1S/C12H12Cl2N4S/c1-7(2)6-19-12-17-16-11(18(12)15)9-4-3-8(13)5-10(9)14/h3-5H,1,6,15H2,2H3 |
| Total Energy | -1995.32785 |
| Entropy | 2.285125D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1995.326906 |
| Standard InChI Key | InChIKey=GVNRBIDNHYJOPG-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(=C)CS[C]1[N]N=C([C]2[CH][CH][C](Cl)[CH][C]2Cl)N1N |
| SMILES | CC(=C)CS[C]1[N][N]=C(N1N)[C]1[CH][CH][C]([CH][C]1Cl)Cl |
| Gibbs energy | -1995.395037 |
| Thermal correction to Energy | 0.264667 |
| Thermal correction to Enthalpy | 0.265611 |
| Thermal correction to Gibbs energy | 0.197481 |
