| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(=O)N(c1ccccc1)c2nc(cs2)COC(=O)C3=NN(C(=O)CC3)[C@H]4CCS(=O)(=O)C4 |
| Molar mass | 490.09808 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.59521 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.45584 |
| InChI | InChI=1/C21H22N4O6S2/c1-14(26)24(16-5-3-2-4-6-16)21-22-15(12-32-21)11-31-20(28)18-7-8-19(27)25(23-18)17-9-10-33(29,30)13-17/h2-6,12,17H,7-11,13H2,1H3/t17-/m0/s1 |
| Number of occupied orbitals | 128 |
| Energy at 0K | -2269.521878 |
| Input SMILES | CC(=O)N(c1ccccc1)c1scc(n1)COC(=O)C1=NN(C(=O)CC1)[C@H]1CCS(=O)(=O)C1 |
| Number of orbitals | 547 |
| Number of virtual orbitals | 419 |
| Standard InChI | InChI=1S/C21H22N4O6S2/c1-14(26)24(16-5-3-2-4-6-16)21-22-15(12-32-21)11-31-20(28)18-7-8-19(27)25(23-18)17-9-10-33(29,30)13-17/h2-6,12,17H,7-11,13H2,1H3/t17-/m0/s1 |
| Total Energy | -2269.493317 |
| Entropy | 3.176153D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2269.492373 |
| Standard InChI Key | InChIKey=YZIRFHQOVLTRIX-KRWDZBQOSA-N |
| Final Isomeric SMILES | CC(=O)N([C]1[CH][CH][CH][CH][CH]1)c2scc(COC(=O)C3=NN([C@H]4CC[S]([O])(=O)C4)C(=O)CC3)n2 |
| SMILES | CC(=O)N([C]1[CH][CH][CH][CH][CH]1)[C]1SC=[C]([N]=1)COC(=O)C1=NN(C(=O)CC1)[C@H]1CC[S@@](=O)([O])C1 |
| Gibbs energy | -2269.58707 |
| Thermal correction to Energy | 0.484402 |
| Thermal correction to Enthalpy | 0.485346 |
| Thermal correction to Gibbs energy | 0.390649 |
