| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c(n1CC=C)C)C(=O)CSc2c3c(nc(n2)C(C)(C)C)n(c(=O)n(c3=O)C)C |
| Molar mass | 455.19911 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.29861 |
| Number of basis functions | 542 |
| Zero Point Vibrational Energy | 0.536237 |
| InChI | InChI=1/C23H29N5O3S/c1-9-10-28-13(2)11-15(14(28)3)16(29)12-32-19-17-18(24-21(25-19)23(4,5)6)26(7)22(31)27(8)20(17)30/h9,11H,1,10,12H2,2-8H3 |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1781.725672 |
| Input SMILES | C=CCn1c(C)cc(c1C)C(=O)CSc1nc(nc2c1c(=O)n(C)c(=O)n2C)C(C)(C)C |
| Number of orbitals | 542 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C23H29N5O3S/c1-9-10-28-13(2)11-15(14(28)3)16(29)12-32-19-17-18(24-21(25-19)23(4,5)6)26(7)22(31)27(8)20(17)30/h9,11H,1,10,12H2,2-8H3 |
| Total Energy | -1781.694041 |
| Entropy | 3.320979D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1781.693097 |
| Standard InChI Key | InChIKey=BCUHYTLACCYUNB-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[C](C=C(C)N1CC=C)C(=O)CS[C]2[N][C]([N][C]3[C]2C(=O)N(C)C(=O)N3C)C(C)(C)C |
| SMILES | C=CC[N]1[C]([C]([CH]=C1C)C(=O)CS[C]1[N][C]([N][C]2[C]1C(=O)N(C)C(=O)N2C)C(C)(C)C)C |
| Gibbs energy | -1781.792112 |
| Thermal correction to Energy | 0.567867 |
| Thermal correction to Enthalpy | 0.568811 |
| Thermal correction to Gibbs energy | 0.469796 |
