| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Oc5ccc(c2sc1cc(O)ccc1c2C(=O)c4ccc(S(=O)(=O)CCN3CCCCC3)cc4)cc5 |
| Molar mass | 521.13307 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.30323 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.538897 |
| InChI | InChI=1/C28H29NO5S2/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)35-28)27(32)19-6-11-23(12-7-19)36(33,34)17-16-29-14-2-1-3-15-29/h4-13,18,30-31,33-34H,1-3,14-17H2 |
| Number of occupied orbitals | 137 |
| Energy at 0K | -2299.209115 |
| Input SMILES | Oc1ccc2c(c1)sc(c2C(=O)c1ccc(cc1)S(=O)(=O)CCN1CCCCC1)c1ccc(cc1)O |
| Number of orbitals | 602 |
| Number of virtual orbitals | 465 |
| Standard InChI | InChI=1S/C28H29NO5S2/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)35-28)27(32)19-6-11-23(12-7-19)36(33,34)17-16-29-14-2-1-3-15-29/h4-13,18,30-31,33-34H,1-3,14-17H2 |
| Total Energy | -2299.178752 |
| Entropy | 3.299983D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2299.177808 |
| Standard InChI Key | InChIKey=UVUHVRMMLJBKDV-UHFFFAOYSA-N |
| Final Isomeric SMILES | Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccc(cc4)[S](O)(O)CCN5CCCCC5 |
| SMILES | Oc1ccc2c(c1)sc(c2C(=O)c1ccc(cc1)S(CCN1CCCCC1)(O)O)c1ccc(cc1)O |
| Gibbs energy | -2299.276197 |
| Thermal correction to Energy | 0.56926 |
| Thermal correction to Enthalpy | 0.570204 |
| Thermal correction to Gibbs energy | 0.471816 |
