| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)C1=C(C(=N[C@@H]1C)C(=O)COC(=O)CSc2nnc(o2)c3ccc(cc3)Cl)C |
| Molar mass | 477.07614 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.32718 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.421374 |
| InChI | InChI=1/C21H20ClN3O6S/c1-4-29-20(28)17-11(2)18(23-12(17)3)15(26)9-30-16(27)10-32-21-25-24-19(31-21)13-5-7-14(22)8-6-13/h5-8,12H,4,9-10H2,1-3H3/t12-/m1/s1 |
| Number of occupied orbitals | 124 |
| Energy at 0K | -2275.969341 |
| Input SMILES | CCOC(=O)C1=C(C)C(=N[C@@H]1C)C(=O)COC(=O)CSc1nnc(o1)c1ccc(cc1)Cl |
| Number of orbitals | 528 |
| Number of virtual orbitals | 404 |
| Standard InChI | InChI=1S/C21H20ClN3O6S/c1-4-29-20(28)17-11(2)18(23-12(17)3)15(26)9-30-16(27)10-32-21-25-24-19(31-21)13-5-7-14(22)8-6-13/h5-8,12H,4,9-10H2,1-3H3/t12-/m1/s1 |
| Total Energy | -2275.939286 |
| Entropy | 3.379406D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2275.938342 |
| Standard InChI Key | InChIKey=ZVNDJTOESSDROH-GFCCVEGCSA-N |
| Final Isomeric SMILES | CCOC(=O)C1=C(C)C(=N[C@@H]1C)C(=O)COC(=O)CSc2oc(nn2)[C]3[CH][CH][C](Cl)[CH][CH]3 |
| SMILES | CCOC(=O)C1=C(C)C(=N[C@@H]1C)C(=O)COC(=O)CSc1nnc(o1)[C]1[CH][CH][C]([CH][CH]1)Cl |
| Gibbs energy | -2276.039099 |
| Thermal correction to Energy | 0.451429 |
| Thermal correction to Enthalpy | 0.452373 |
| Thermal correction to Gibbs energy | 0.351616 |
