| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCn1c(=O)c2c(c(sc2nc1SCC(=O)c3c(n(c(=O)n(c3=O)C)CC(C)C)N)C)C |
| Molar mass | 477.15045 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.66596 |
| Number of basis functions | 542 |
| Zero Point Vibrational Energy | 0.509883 |
| InChI | InChI=1/C21H27N5O4S2/c1-7-25-19(29)14-11(4)12(5)32-17(14)23-20(25)31-9-13(27)15-16(22)26(8-10(2)3)21(30)24(6)18(15)28/h10H,7-9,22H2,1-6H3 |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2177.256467 |
| Input SMILES | CCn1c(SCC(=O)c2c(N)n(CC(C)C)c(=O)n(c2=O)C)nc2c(c1=O)c(C)c(s2)C |
| Number of orbitals | 542 |
| Number of virtual orbitals | 416 |
| Standard InChI | InChI=1S/C21H27N5O4S2/c1-7-25-19(29)14-11(4)12(5)32-17(14)23-20(25)31-9-13(27)15-16(22)26(8-10(2)3)21(30)24(6)18(15)28/h10H,7-9,22H2,1-6H3 |
| Total Energy | -2177.224996 |
| Entropy | 3.307396D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2177.224052 |
| Standard InChI Key | InChIKey=ZTDRULMQDIYGHA-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCN1[C]([N][C]2SC(=C(C)[C]2C1=O)C)SCC(=O)[C]3[C](N)N(CC(C)C)C(=O)N(C)C3=O |
| SMILES | CCN1[C]([N][C]2[C]([C](=C(S2)C)C)C1=O)SC[C]([C]1[C]([NH2])N(C(=O)N(C1=O)C)CC(C)C)=O |
| Gibbs energy | -2177.322662 |
| Thermal correction to Energy | 0.541354 |
| Thermal correction to Enthalpy | 0.542299 |
| Thermal correction to Gibbs energy | 0.443689 |
