| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CO/N=C(\c1csc(n1)N)/C(=O)N[C@H]2[C@H]3N(C2=O)C(=C(CS3)CSc4cnns4)C(=O)[O-] |
| Molar mass | 511.99393 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.24528 |
| Number of basis functions | 524 |
| Zero Point Vibrational Energy | 0.339758 |
| InChI | InChI=1/C16H14N7O5S4/c1-28-21-9(7-5-31-16(17)19-7)12(24)20-10-13(25)23-11(15(26)27)6(4-30-14(10)23)3-29-8-2-18-22-32-8/h2,5,10,14H,3-4H2,1H3,(H2,17,19)(H,20,24)/b21-9+/t10-,14+/m1/s1/f/h20H,17H2 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -2959.090332 |
| Input SMILES | CO/N=C(/C(=O)N[C@@H]1C(=O)N2[C@H]1SCC(=C2C(=O)[O-])CSc1cnns1)\c1csc(n1)N |
| Number of orbitals | 524 |
| Number of virtual orbitals | 392 |
| Standard InChI | InChI=1S/C16H14N7O5S4/c1-28-21-9(7-5-31-16(17)19-7)12(24)20-10-13(25)23-11(15(26)27)6(4-30-14(10)23)3-29-8-2-18-22-32-8/h2,5,10,14H,3-4H2,1H3,(H2,17,19)(H,20,24)/b21-9+/t10-,14+/m1/s1 |
| Total Energy | -2959.06094 |
| Entropy | 3.310012D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2959.059996 |
| Standard InChI Key | InChIKey=GBQQHIKDSUWXEQ-GKBWYYBHSA-N |
| Final Isomeric SMILES | CO\N=C(C(=O)N[C@H]1[C@@H]2SCC(=C(N2C1=O)C([O])=O)CSC3=C[N][N]S3)/c4csc(N)n4 |
| SMILES | CO/N=C(\[C]1=CSC(=[N]1)N)/C(=O)N[C@@H]1C(=O)N2[C@H]1SCC(=C2[C]([O])=O)CS[C]1=[CH][N][N]S1 |
| Gibbs energy | -2959.158684 |
| Thermal correction to Energy | 0.369149 |
| Thermal correction to Enthalpy | 0.370093 |
| Thermal correction to Gibbs energy | 0.271406 |
