| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | OC4=C(SCc1ccccc1)C(=O)CC(CC2CCCCC2)(c3ccccc3)O4 |
| Molar mass | 408.17592 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.1204 |
| Number of basis functions | 495 |
| Zero Point Vibrational Energy | 0.515233 |
| InChI | InChI=1/C25H28O3S/c26-22-17-25(21-14-8-3-9-15-21,16-19-10-4-1-5-11-19)28-24(27)23(22)29-18-20-12-6-2-7-13-20/h2-3,6-9,12-15,19,27H,1,4-5,10-11,16-18H2/t25-/m0/s1 |
| Number of occupied orbitals | 109 |
| Energy at 0K | -1584.612664 |
| Input SMILES | O=C1CC(CC2CCCCC2)(OC(=C1SCc1ccccc1)O)c1ccccc1 |
| Number of orbitals | 495 |
| Number of virtual orbitals | 386 |
| Standard InChI | InChI=1S/C25H28O3S/c26-22-17-25(21-14-8-3-9-15-21,16-19-10-4-1-5-11-19)28-24(27)23(22)29-18-20-12-6-2-7-13-20/h2-3,6-9,12-15,19,27H,1,4-5,10-11,16-18H2/t25-/m0/s1 |
| Total Energy | -1584.588117 |
| Entropy | 2.838705D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1584.587173 |
| Standard InChI Key | InChIKey=OVKRRWCHHSRVPR-VWLOTQADSA-N |
| Final Isomeric SMILES | O[C]1O[C@@](CC2CCCCC2)(CC(=O)[C]1SC[C]3[CH][CH][CH][CH][CH]3)[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | O=C1C[C@](CC2CCCCC2)(O[C]([C]1SC[C]1[CH][CH][CH][CH][CH]1)O)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1584.671809 |
| Thermal correction to Energy | 0.53978 |
| Thermal correction to Enthalpy | 0.540724 |
| Thermal correction to Gibbs energy | 0.456088 |
