| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@H](C(=O)[O-])Oc1ccc(cc1)/C=C\2/C(=O)N=C(S2)[N-]c3ccc(cc3)O |
| Molar mass | 396.07799 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.48255 |
| Number of basis functions | 456 |
| Zero Point Vibrational Energy | 0.350715 |
| InChI | InChI=1/C20H16N2O5S/c1-2-16(19(25)26)27-15-9-3-12(4-10-15)11-17-18(24)22-20(28-17)21-13-5-7-14(23)8-6-13/h3-11,16,23H,2H2,1H3/b17-11-/t16-/m1/s1 |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1647.066139 |
| Input SMILES | CC[C@H](C(=O)[O-])Oc1ccc(cc1)/C=C/1\SC(=NC1=O)[N-]c1ccc(cc1)O |
| Number of orbitals | 456 |
| Number of virtual orbitals | 352 |
| Standard InChI | InChI=1S/C20H16N2O5S/c1-2-16(19(25)26)27-15-9-3-12(4-10-15)11-17-18(24)22-20(28-17)21-13-5-7-14(23)8-6-13/h3-11,16,23H,2H2,1H3/b17-11-/t16-/m1/s1 |
| Total Energy | -1647.042356 |
| Entropy | 2.805232D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1647.041412 |
| Standard InChI Key | InChIKey=HISMHFYPSCBPQR-FEEIMYBTSA-N |
| Final Isomeric SMILES | CC[C@@H](O[C]1[CH][CH][C]([CH][CH]1)\C=C2/S[C]([N][C]3[CH][CH][C](O)[CH][CH]3)[N]C2=O)C([O])=O |
| SMILES | CC[C@H]([C]([O])=O)O[C]1[CH][CH][C]([CH][CH]1)/C=C/1\S[C]([N][C]1=O)[N][C]1[CH][CH][C]([CH][CH]1)O |
| Gibbs energy | -1647.12505 |
| Thermal correction to Energy | 0.374498 |
| Thermal correction to Enthalpy | 0.375442 |
| Thermal correction to Gibbs energy | 0.291804 |
