| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](C(=O)[O-])Oc1ccc(cc1)/C=C\2/C(=O)N(/C(=N/c3cccc(c3)O)/S2)C |
| Molar mass | 397.08582 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.14458 |
| Number of basis functions | 458 |
| Zero Point Vibrational Energy | 0.364778 |
| InChI | InChI=1/C20H17N2O5S/c1-12(19(25)26)27-16-8-6-13(7-9-16)10-17-18(24)22(2)20(28-17)21-14-4-3-5-15(23)11-14/h3-12,23H,1-2H3/t12-/m1/s1 |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1647.661966 |
| Input SMILES | [O-]C(=O)[C@H](Oc1ccc(cc1)/C=C/1\S/C(=N\c2cccc(c2)O)/N(C1=O)C)C |
| Number of orbitals | 458 |
| Number of virtual orbitals | 354 |
| Standard InChI | InChI=1S/C20H17N2O5S/c1-12(19(25)26)27-16-8-6-13(7-9-16)10-17-18(24)22(2)20(28-17)21-14-4-3-5-15(23)11-14/h3-12,23H,1-2H3/t12-/m1/s1 |
| Total Energy | -1647.637637 |
| Entropy | 2.844575D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1647.636693 |
| Standard InChI Key | InChIKey=IMRPPQGQJKVZDH-GFCCVEGCSA-N |
| Final Isomeric SMILES | C[C@@H](O[C]1[CH][CH][C]([CH][CH]1)C=C2SC(=N[C]3[CH][CH][CH][C](O)[CH]3)N(C)C2=O)C([O])=O |
| SMILES | O=C1/C(=[CH][C]2[CH][CH][C]([CH][CH]2)O[C@@H]([C]([O])=O)C)/S/C(=N\[C]2[CH][CH][CH][C]([CH]2)O)/N1C |
| Gibbs energy | -1647.721504 |
| Thermal correction to Energy | 0.389107 |
| Thermal correction to Enthalpy | 0.390052 |
| Thermal correction to Gibbs energy | 0.30524 |
