| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Oc5ccc4O[C@@H](c2ccc(OCCN1CCCCC1)cc2)[C@@H](C3CCCCCC3)Sc4c5 |
| Molar mass | 467.24942 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.35876 |
| Number of basis functions | 573 |
| Zero Point Vibrational Energy | 0.653513 |
| InChI | InChI=1/C28H37NO3S/c30-23-12-15-25-26(20-23)33-28(22-8-4-1-2-5-9-22)27(32-25)21-10-13-24(14-11-21)31-19-18-29-16-6-3-7-17-29/h10-15,20,22,27-28,30H,1-9,16-19H2/t27-,28+/m0/s1 |
| Number of occupied orbitals | 126 |
| Energy at 0K | -1757.72216 |
| Input SMILES | Oc1ccc2c(c1)S[C@@H]([C@@H](O2)c1ccc(cc1)OCCN1CCCCC1)C1CCCCCC1 |
| Number of orbitals | 573 |
| Number of virtual orbitals | 447 |
| Standard InChI | InChI=1S/C28H37NO3S/c30-23-12-15-25-26(20-23)33-28(22-8-4-1-2-5-9-22)27(32-25)21-10-13-24(14-11-21)31-19-18-29-16-6-3-7-17-29/h10-15,20,22,27-28,30H,1-9,16-19H2/t27-,28+/m0/s1 |
| Total Energy | -1757.693493 |
| Entropy | 3.131008D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1757.692549 |
| Standard InChI Key | InChIKey=KBVQEEKNQSIIOL-WUFINQPMSA-N |
| Final Isomeric SMILES | O[C]1[CH][CH][C]2O[C@@H]([C]3[CH][CH][C]([CH][CH]3)OCCN4CCCCC4)[C@H](S[C]2[CH]1)C5CCCCCC5 |
| SMILES | O[C]1[CH][CH][C]2[C]([CH]1)S[C@@H]([C@@H](O2)[C]1[CH][CH][C]([CH][CH]1)OCCN1CCCCC1)C1CCCCCC1 |
| Gibbs energy | -1757.7859 |
| Thermal correction to Energy | 0.682179 |
| Thermal correction to Enthalpy | 0.683124 |
| Thermal correction to Gibbs energy | 0.589773 |
