| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCC/C=C/C(=O)N(C)[C@@H](c1ccc(c(c1)OC)OC)C(=O)NCS(=O)(=O)c2ccc(cc2)C |
| Molar mass | 516.22941 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.69372 |
| Number of basis functions | 616 |
| Zero Point Vibrational Energy | 0.646009 |
| InChI | InChI=1/C27H36N2O6S/c1-6-7-8-9-10-11-25(30)29(3)26(21-14-17-23(34-4)24(18-21)35-5)27(31)28-19-36(32,33)22-15-12-20(2)13-16-22/h10-18,26H,6-9,19H2,1-5H3,(H,28,31)/b11-10+/t26-/m0/s1/f/h28H |
| Number of occupied orbitals | 138 |
| Energy at 0K | -1998.264708 |
| Input SMILES | CCCCC/C=C/C(=O)N([C@@H](c1ccc(c(c1)OC)OC)C(=O)NCS(=O)(=O)c1ccc(cc1)C)C |
| Number of orbitals | 616 |
| Number of virtual orbitals | 478 |
| Standard InChI | InChI=1S/C27H36N2O6S/c1-6-7-8-9-10-11-25(30)29(3)26(21-14-17-23(34-4)24(18-21)35-5)27(31)28-19-36(32,33)22-15-12-20(2)13-16-22/h10-18,26H,6-9,19H2,1-5H3,(H,28,31)/b11-10+/t26-/m0/s1 |
| Total Energy | -1998.227948 |
| Entropy | 3.882475D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1998.227004 |
| Standard InChI Key | InChIKey=YMKDRDHQRQLEPA-BKRCECSGSA-N |
| Final Isomeric SMILES | CCCCC\C=C\C(=O)N(C)[C@@H]([C]1[CH][CH][C](OC)[C]([CH]1)OC)C(=O)NC[S]([O])([O])[C]2[CH][CH][C](C)[CH][CH]2 |
| SMILES | CCCCC/C=C/C(=O)N([C@@H]([C]1[CH][CH][C]([C]([CH]1)OC)OC)C(=O)NC[S]([O])([O])[C]1[CH][CH][C]([CH][CH]1)C)C |
| Gibbs energy | -1998.34276 |
| Thermal correction to Energy | 0.682769 |
| Thermal correction to Enthalpy | 0.683713 |
| Thermal correction to Gibbs energy | 0.567957 |
