| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(sc2c1c(=O)[nH]c(n2)[C@@H](C)Sc3nc4c(c(c(s4)C)C)c(=O)n3C)C |
| Molar mass | 436.10614 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.20393 |
| Number of basis functions | 480 |
| Zero Point Vibrational Energy | 0.447091 |
| InChI | InChI=1/C19H24N4O2S3/c1-7-9(3)26-16-12(7)15(24)20-14(21-16)11(5)28-19-22-17-13(18(25)23(19)6)8(2)10(4)27-17/h11,14,19,21-22H,1-6H3,(H,20,24)/t11-,14+,19+/m1/s1/f/h20H |
| Number of occupied orbitals | 115 |
| Energy at 0K | -2293.085411 |
| Input SMILES | C[C@H](c1nc2sc(c(c2c(=O)[nH]1)C)C)Sc1nc2sc(c(c2c(=O)n1C)C)C |
| Number of orbitals | 480 |
| Number of virtual orbitals | 365 |
| Standard InChI | InChI=1S/C19H24N4O2S3/c1-7-9(3)26-16-12(7)15(24)20-14(21-16)11(5)28-19-22-17-13(18(25)23(19)6)8(2)10(4)27-17/h11,14,19,21-22H,1-6H3,(H,20,24)/t11-,14+,19+/m1/s1 |
| Total Energy | -2293.057345 |
| Entropy | 3.053128D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2293.056401 |
| Standard InChI Key | InChIKey=CKTYXEWKQVXLAZ-WQBCIRTESA-N |
| Final Isomeric SMILES | C[C@@H](S[C@H]1N[C]2SC(=C(C)[C]2C(=O)N1C)C)[C@@H]3N[C]4SC(=C(C)[C]4C(=O)N3)C |
| SMILES | C[C@H]([C@H]1NC(=O)[C]2[C](SC(=[C]2C)C)N1)S[C@H]1N[C]2SC(=[C]([C]2C(=O)N1C)C)C |
| Gibbs energy | -2293.14743 |
| Thermal correction to Energy | 0.475157 |
| Thermal correction to Enthalpy | 0.476102 |
| Thermal correction to Gibbs energy | 0.385073 |
