| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1)COc2ccc(cc2)C(=O)C3=C(C(=O)N([C@H]3c4cccs4)CCOC)[O-] |
| Molar mass | 462.13752 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.28635 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.481961 |
| InChI | InChI=1/C26H24NO5S/c1-17-5-3-6-18(15-17)16-32-20-10-8-19(9-11-20)24(28)22-23(21-7-4-14-33-21)27(12-13-31-2)26(30)25(22)29/h3-11,14-15,23H,12-13,16H2,1-2H3/t23-/m0/s1 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1824.338206 |
| Input SMILES | COCCN1[C@@H](c2cccs2)C(=C(C1=O)[O-])C(=O)c1ccc(cc1)OCc1cccc(c1)C |
| Number of orbitals | 547 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C26H24NO5S/c1-17-5-3-6-18(15-17)16-32-20-10-8-19(9-11-20)24(28)22-23(21-7-4-14-33-21)27(12-13-31-2)26(30)25(22)29/h3-11,14-15,23H,12-13,16H2,1-2H3/t23-/m0/s1 |
| Total Energy | -1824.308896 |
| Entropy | 3.295288D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1824.307952 |
| Standard InChI Key | InChIKey=MEZCDTMQYXOGFY-QHCPKHFHSA-N |
| Final Isomeric SMILES | COCCN1[C@H]([C](C(=O)[C]2[CH][CH][C]([CH][CH]2)OC[C]3[CH][CH][CH][C](C)[CH]3)C(=O)C1=O)c4sccc4 |
| SMILES | COCCN1[C@@H](C2=[CH][CH]=CS2)[C]([C](=O)C1=O)[C](=O)[C]1[CH][CH][C]([CH][CH]1)OC[C]1[CH][CH][CH][C]([CH]1)C |
| Gibbs energy | -1824.406201 |
| Thermal correction to Energy | 0.511272 |
| Thermal correction to Enthalpy | 0.512216 |
| Thermal correction to Gibbs energy | 0.413967 |
