| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c(c(c1)Cl)N(c2nc(cs2)CSc3nnc(n3N)c4ccoc4C)C(=O)C)C |
| Molar mass | 488.0856 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.96855 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.432449 |
| InChI | InChI=1/C21H21ClN6O2S2/c1-11-7-12(2)18(17(22)8-11)27(14(4)29)20-24-15(9-31-20)10-32-21-26-25-19(28(21)23)16-5-6-30-13(16)3/h5-9H,10,23H2,1-4H3 |
| Number of occupied orbitals | 127 |
| Energy at 0K | -2537.885241 |
| Input SMILES | Cc1cc(C)c(c(c1)Cl)N(c1scc(n1)CSc1nnc(n1N)c1ccoc1C)C(=O)C |
| Number of orbitals | 534 |
| Number of virtual orbitals | 407 |
| Standard InChI | InChI=1S/C21H21ClN6O2S2/c1-11-7-12(2)18(17(22)8-11)27(14(4)29)20-24-15(9-31-20)10-32-21-26-25-19(28(21)23)16-5-6-30-13(16)3/h5-9H,10,23H2,1-4H3 |
| Total Energy | -2537.855183 |
| Entropy | 3.323394D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2537.854239 |
| Standard InChI Key | InChIKey=PRUQVUKENQYXIT-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][C](N3N)c4ccoc4C)n2 |
| SMILES | C[C]1[CH][C]([C]([C]([CH]1)Cl)N([C]1SC=[C]([N]=1)CS[C]1[N][N][C](N1N)[C]1[CH]=COC=1C)C(=O)C)C |
| Gibbs energy | -2537.953326 |
| Thermal correction to Energy | 0.462507 |
| Thermal correction to Enthalpy | 0.463451 |
| Thermal correction to Gibbs energy | 0.364365 |
