| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CSc1ccc2cc(c(nc2c1)Cl)CSc3nnc(n3CCC(=O)N)C4CC4 |
| Molar mass | 433.07978 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.39766 |
| Number of basis functions | 472 |
| Zero Point Vibrational Energy | 0.398931 |
| InChI | InChI=1/C19H20ClN5OS2/c1-27-14-5-4-12-8-13(17(20)22-15(12)9-14)10-28-19-24-23-18(11-2-3-11)25(19)7-6-16(21)26/h4-5,8-9,11H,2-3,6-7,10H2,1H3,(H2,21,26)/f/h21H2 |
| Number of occupied orbitals | 113 |
| Energy at 0K | -2332.336275 |
| Input SMILES | CSc1ccc2c(c1)nc(c(c2)CSc1nnc(n1CCC(=O)N)C1CC1)Cl |
| Number of orbitals | 472 |
| Number of virtual orbitals | 359 |
| Standard InChI | InChI=1S/C19H20ClN5OS2/c1-27-14-5-4-12-8-13(17(20)22-15(12)9-14)10-28-19-24-23-18(11-2-3-11)25(19)7-6-16(21)26/h4-5,8-9,11H,2-3,6-7,10H2,1H3,(H2,21,26) |
| Total Energy | -2332.309916 |
| Entropy | 3.077075D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2332.308972 |
| Standard InChI Key | InChIKey=BZONRIUFJQMFQI-UHFFFAOYSA-N |
| Final Isomeric SMILES | CS[C]1[CH][C]2[N][C](Cl)C(=C[C]2C=C1)CS[C]3[N]N=C(C4CC4)N3CCC(N)=O |
| SMILES | CS[C]1[CH]=[CH][C]2[C]([CH]1)[N][C]([C](=[CH]2)CS[C]1[N][N]=C(N1CCC(=O)N)C1CC1)Cl |
| Gibbs energy | -2332.400715 |
| Thermal correction to Energy | 0.42529 |
| Thermal correction to Enthalpy | 0.426234 |
| Thermal correction to Gibbs energy | 0.334492 |
