| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCn3c1nc(Cl)ccc1n(C)c(=O)c4cc(CSc2ccccc2)cnc34 |
| Molar mass | 410.09681 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.10243 |
| Number of basis functions | 466 |
| Zero Point Vibrational Energy | 0.39384 |
| InChI | InChI=1/C21H19ClN4OS/c1-3-26-19-16(21(27)25(2)17-9-10-18(22)24-20(17)26)11-14(12-23-19)13-28-15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3 |
| Number of occupied orbitals | 107 |
| Energy at 0K | -1955.576287 |
| Input SMILES | CCN1c2ncc(cc2C(=O)N(c2c1nc(Cl)cc2)C)CSc1ccccc1 |
| Number of orbitals | 466 |
| Number of virtual orbitals | 359 |
| Standard InChI | InChI=1S/C21H19ClN4OS/c1-3-26-19-16(21(27)25(2)17-9-10-18(22)24-20(17)26)11-14(12-23-19)13-28-15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3 |
| Total Energy | -1955.553093 |
| Entropy | 2.709307D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1955.552149 |
| Standard InChI Key | InChIKey=TYPYIAOCHCKFIA-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCN1[C]2[N][CH][C]([CH][C]2C(=O)N(C)[C]3[CH][CH][C](Cl)[N][C]13)CS[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | CCN1[C]2[N][CH][C]([CH][C]2C(=O)N([C]2[C]1[N][C]([CH][CH]2)Cl)C)CS[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1955.632927 |
| Thermal correction to Energy | 0.417035 |
| Thermal correction to Enthalpy | 0.417979 |
| Thermal correction to Gibbs energy | 0.337201 |
