| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1OCc2ccccc2)/C=C/c3nc(c(s3)C(=O)[O-])c4ccccc4 |
| Molar mass | 442.11131 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.03737 |
| Number of basis functions | 524 |
| Zero Point Vibrational Energy | 0.429217 |
| InChI | InChI=1/C26H20NO4S/c1-30-21-14-12-18(16-22(21)31-17-19-8-4-2-5-9-19)13-15-23-27-24(25(32-23)26(28)29)20-10-6-3-7-11-20/h2-16H,17H2,1H3/b15-13+ |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1747.216642 |
| Input SMILES | COc1ccc(cc1OCc1ccccc1)/C=C/c1nc(c(s1)C(=O)[O-])c1ccccc1 |
| Number of orbitals | 524 |
| Number of virtual orbitals | 408 |
| Standard InChI | InChI=1S/C26H20NO4S/c1-30-21-14-12-18(16-22(21)31-17-19-8-4-2-5-9-19)13-15-23-27-24(25(32-23)26(28)29)20-10-6-3-7-11-20/h2-16H,17H2,1H3/b15-13+ |
| Total Energy | -1747.19013 |
| Entropy | 3.088043D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1747.189186 |
| Standard InChI Key | InChIKey=JSCGREGUDJREID-FYWRMAATSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][C]1OC[C]2[CH][CH][CH][CH][CH]2)\C=C\[C]3[N]C(=C(S3)[C]([O])[O])[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | CO[C]1[CH][CH][C]([CH][C]1OC[C]1[CH][CH][CH][CH][CH]1)/C=C/[C]1[N][C](=C(S1)[C]([O])[O])[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1747.281256 |
| Thermal correction to Energy | 0.455729 |
| Thermal correction to Enthalpy | 0.456673 |
| Thermal correction to Gibbs energy | 0.364603 |
