| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](C(=O)Nc1nc(cs1)CC(=O)N)SCc2[nH]c(=O)c3c(csc3n2)c4ccccc4 |
| Molar mass | 485.06501 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.5661 |
| Number of basis functions | 530 |
| Zero Point Vibrational Energy | 0.411205 |
| InChI | InChI=1/C21H19N5O3S3/c1-11(18(28)26-21-23-13(8-32-21)7-15(22)27)30-10-16-24-19(29)17-14(9-31-20(17)25-16)12-5-3-2-4-6-12/h2-6,8-9,11H,7,10H2,1H3,(H2,22,27)(H,23,26,28)(H,24,25,29)/t11-/m0/s1/f/h24,26H,22H2 |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2495.31452 |
| Input SMILES | NC(=O)Cc1csc(n1)NC(=O)[C@@H](SCc1nc2scc(c2c(=O)[nH]1)c1ccccc1)C |
| Number of orbitals | 530 |
| Number of virtual orbitals | 404 |
| Standard InChI | InChI=1S/C21H19N5O3S3/c1-11(18(28)26-21-23-13(8-32-21)7-15(22)27)30-10-16-24-19(29)17-14(9-31-20(17)25-16)12-5-3-2-4-6-12/h2-6,8-9,11H,7,10H2,1H3,(H2,22,27)(H,23,26,28)(H,24,25,29)/t11-/m0/s1 |
| Total Energy | -2495.286404 |
| Entropy | 3.191950D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2495.28546 |
| Standard InChI Key | InChIKey=DXJVTLJFESTUIJ-NSHDSACASA-N |
| Final Isomeric SMILES | C[C@H](SCC1=N[C]2SC=C([C]3[CH][CH][CH][CH][CH]3)[C]2C(=O)N1)C(=O)Nc4scc(CC(N)=O)n4 |
| SMILES | C[C@@H](C(=O)N[C]1SC=C(N=1)CC(=O)N)SCC1=N[C]2[C]([C](=CS2)[C]2[CH][CH][CH][CH][CH]2)C(=O)N1 |
| Gibbs energy | -2495.380628 |
| Thermal correction to Energy | 0.43932 |
| Thermal correction to Enthalpy | 0.440265 |
| Thermal correction to Gibbs energy | 0.345096 |
