| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)c1ccc(cc1)Nc2c(c(nc(n2)SC)c3ccc(cc3)Cl)C#N |
| Molar mass | 408.11755 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.44528 |
| Number of basis functions | 470 |
| Zero Point Vibrational Energy | 0.414476 |
| InChI | InChI=1/C22H21ClN4S/c1-22(2,3)15-7-11-17(12-8-15)25-20-18(13-24)19(26-21(27-20)28-4)14-5-9-16(23)10-6-14/h5-12H,1-4H3,(H,25,26,27)/f/h25H |
| Number of occupied orbitals | 107 |
| Energy at 0K | -1919.735275 |
| Input SMILES | N#Cc1c(Nc2ccc(cc2)C(C)(C)C)nc(nc1c1ccc(cc1)Cl)SC |
| Number of orbitals | 470 |
| Number of virtual orbitals | 363 |
| Standard InChI | InChI=1S/C22H21ClN4S/c1-22(2,3)15-7-11-17(12-8-15)25-20-18(13-24)19(26-21(27-20)28-4)14-5-9-16(23)10-6-14/h5-12H,1-4H3,(H,25,26,27) |
| Total Energy | -1919.710244 |
| Entropy | 2.826966D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1919.7093 |
| Standard InChI Key | InChIKey=JTMGBNKVEOKTIE-UHFFFAOYSA-N |
| Final Isomeric SMILES | CS[C]1[N][C](N[C]2[CH][CH][C]([CH][CH]2)C(C)(C)C)[C](C#N)[C]([N]1)[C]3[CH][CH][C](Cl)[CH][CH]3 |
| SMILES | N#C[C]1[C]([N][C]([N][C]1[C]1[CH][CH][C]([CH][CH]1)Cl)SC)N[C]1[CH][CH][C]([CH][CH]1)C(C)(C)C |
| Gibbs energy | -1919.793586 |
| Thermal correction to Energy | 0.439507 |
| Thermal correction to Enthalpy | 0.440451 |
| Thermal correction to Gibbs energy | 0.356165 |
