| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H](C(=O)Nc1c(c(c(s1)C)C)C(=O)N)n2c(nnc2SCC(=O)OCC)N |
| Molar mass | 440.13005 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.99141 |
| Number of basis functions | 491 |
| Zero Point Vibrational Energy | 0.453613 |
| InChI | InChI=1/C17H24N6O4S2/c1-5-10(14(26)20-15-12(13(18)25)8(3)9(4)29-15)23-16(19)21-22-17(23)28-7-11(24)27-6-2/h10H,5-7H2,1-4H3,(H2,18,25)(H2,19,21)(H,20,26)/t10-/m0/s1/f/h20H,18-19H2 |
| Number of occupied orbitals | 116 |
| Energy at 0K | -2078.478945 |
| Input SMILES | CCOC(=O)CSc1nnc(n1[C@H](C(=O)Nc1sc(c(c1C(=O)N)C)C)CC)N |
| Number of orbitals | 491 |
| Number of virtual orbitals | 375 |
| Standard InChI | InChI=1S/C17H24N6O4S2/c1-5-10(14(26)20-15-12(13(18)25)8(3)9(4)29-15)23-16(19)21-22-17(23)28-7-11(24)27-6-2/h10H,5-7H2,1-4H3,(H2,18,25)(H2,19,21)(H,20,26)/t10-/m0/s1 |
| Total Energy | -2078.448957 |
| Entropy | 3.264733D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2078.448013 |
| Standard InChI Key | InChIKey=NWDAEPPVIUKMEY-JTQLQIEISA-N |
| Final Isomeric SMILES | CCOC(=O)CSc1nnc(N)n1[C@@H](CC)C(=O)N[C]2SC(=C(C)[C]2C(N)=O)C |
| SMILES | CCOC(=O)CSC1=[N][N]=C(N1[C@H](C(=O)N[C]1SC(=[C]([C]1C(=O)N)C)C)CC)N |
| Gibbs energy | -2078.545351 |
| Thermal correction to Energy | 0.4836 |
| Thermal correction to Enthalpy | 0.484544 |
| Thermal correction to Gibbs energy | 0.387206 |
