| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c(c(c1)Cl)N(c2nc(cs2)CSc3nnnn3c4ccc(cc4)O)C(=O)C)C |
| Molar mass | 486.06995 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.5691 |
| Number of basis functions | 530 |
| Zero Point Vibrational Energy | 0.406705 |
| InChI | InChI=1/C21H19ClN6O2S2/c1-12-8-13(2)19(18(22)9-12)27(14(3)29)20-23-15(10-31-20)11-32-21-24-25-26-28(21)16-4-6-17(30)7-5-16/h4-10,30H,11H2,1-3H3 |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2536.745774 |
| Input SMILES | Oc1ccc(cc1)n1nnnc1SCc1csc(n1)N(c1c(C)cc(cc1Cl)C)C(=O)C |
| Number of orbitals | 530 |
| Number of virtual orbitals | 404 |
| Standard InChI | InChI=1S/C21H19ClN6O2S2/c1-12-8-13(2)19(18(22)9-12)27(14(3)29)20-23-15(10-31-20)11-32-21-24-25-26-28(21)16-4-6-17(30)7-5-16/h4-10,30H,11H2,1-3H3 |
| Total Energy | -2536.717567 |
| Entropy | 3.191380D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -2536.716623 |
| Standard InChI Key | InChIKey=UEPUVRUWDAIXDS-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][C](C)[C]([C](Cl)[CH]1)N(C(C)=O)c2scc(CS[C]3[N][N][N]N3[C]4[CH][CH][C](O)[CH][CH]4)n2 |
| SMILES | O[C]1[CH][CH][C]([CH][CH]1)[N@]1[N][N][N][C]1SC[C]1=CS[C](=[N]1)N([C]1[C]([CH][C]([CH][C]1Cl)C)C)C(=O)C |
| Gibbs energy | -2536.811774 |
| Thermal correction to Energy | 0.434911 |
| Thermal correction to Enthalpy | 0.435855 |
| Thermal correction to Gibbs energy | 0.340705 |
