| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(sc2c1c(=O)[nH]c(n2)CS[C@@H](C)C(=O)NNC(=O)c3cc4c(s3)CC[C@H](C4)C)C |
| Molar mass | 490.11671 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.71712 |
| Number of basis functions | 544 |
| Zero Point Vibrational Energy | 0.495205 |
| InChI | InChI=1/C22H26N4O3S3/c1-10-5-6-15-14(7-10)8-16(32-15)20(28)26-25-19(27)13(4)30-9-17-23-21(29)18-11(2)12(3)31-22(18)24-17/h8,10,13H,5-7,9H2,1-4H3,(H,25,27)(H,26,28)(H,23,24,29)/t10-,13+/m1/s1/f/h23,25-26H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2482.693386 |
| Input SMILES | C[C@@H]1CCc2c(C1)cc(s2)C(=O)NNC(=O)[C@@H](SCc1[nH]c(=O)c2c(n1)sc(c2C)C)C |
| Number of orbitals | 544 |
| Number of virtual orbitals | 415 |
| Standard InChI | InChI=1S/C22H26N4O3S3/c1-10-5-6-15-14(7-10)8-16(32-15)20(28)26-25-19(27)13(4)30-9-17-23-21(29)18-11(2)12(3)31-22(18)24-17/h8,10,13H,5-7,9H2,1-4H3,(H,25,27)(H,26,28)(H,23,24,29)/t10-,13+/m1/s1 |
| Total Energy | -2482.662292 |
| Entropy | 3.417910D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2482.661347 |
| Standard InChI Key | InChIKey=SCEPWKGBXNFZEW-MFKMUULPSA-N |
| Final Isomeric SMILES | C[C@@H]1CCc2sc(cc2C1)C(=O)NNC(=O)[C@H](C)SCC3=N[C]4SC(=C(C)[C]4C(=O)N3)C |
| SMILES | C[C@@H]1CCC2=[C]([CH]=C(S2)C(=O)NNC(=O)[C@@H](SCC2=N[C]3[C]([C](=C(S3)C)C)C(=O)N2)C)C1 |
| Gibbs energy | -2482.763252 |
| Thermal correction to Energy | 0.5263 |
| Thermal correction to Enthalpy | 0.527244 |
| Thermal correction to Gibbs energy | 0.42534 |
