| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cc(cc(c1OCc2ccc(cc2)C(=O)[O-])Cl)/C=C\3/C(=O)N(C(=O)S3)CC#C |
| Molar mass | 470.04651 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.00444 |
| Number of basis functions | 522 |
| Zero Point Vibrational Energy | 0.383819 |
| InChI | InChI=1/C23H17ClNO6S/c1-3-9-25-21(26)19(32-23(25)29)12-15-10-17(24)20(18(11-15)30-4-2)31-13-14-5-7-16(8-6-14)22(27)28/h1,5-8,10-12H,4,9,13H2,2H3/b19-12- |
| Number of occupied orbitals | 122 |
| Energy at 0K | -2241.082975 |
| Input SMILES | C#CCN1C(=O)S/C(=C\c2cc(Cl)c(c(c2)OCC)OCc2ccc(cc2)C(=O)[O-])/C1=O |
| Number of orbitals | 522 |
| Number of virtual orbitals | 400 |
| Standard InChI | InChI=1S/C23H17ClNO6S/c1-3-9-25-21(26)19(32-23(25)29)12-15-10-17(24)20(18(11-15)30-4-2)31-13-14-5-7-16(8-6-14)22(27)28/h1,5-8,10-12H,4,9,13H2,2H3/b19-12- |
| Total Energy | -2241.054583 |
| Entropy | 3.233641D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2241.053639 |
| Standard InChI Key | InChIKey=PGYPOUZCUHFDLN-UNOMPAQXSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][C]([CH][C](Cl)[C]1OC[C]2[CH][CH][C]([CH][CH]2)[C](=O)=O)\C=C3/SC(=O)N(CC#C)C3=O |
| SMILES | C#CCN1C(=O)S/C(=C\[C]2[CH][C]([C]([C]([CH]2)OCC)OC[C]2[CH][CH][C]([CH][CH]2)[C](=O)=O)Cl)/C1=O |
| Gibbs energy | -2241.15005 |
| Thermal correction to Energy | 0.412211 |
| Thermal correction to Enthalpy | 0.413155 |
| Thermal correction to Gibbs energy | 0.316744 |
