| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1[C@@H](c2ccccc2)OC[C@@H](CN3C(=O)[C@@](NC3=O)(C)c4ccc5c(c4)OCO5)O |
| Molar mass | 488.19474 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.9242 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.558839 |
| InChI | InChI=1/C28H28N2O6/c1-18-8-6-7-11-22(18)25(19-9-4-3-5-10-19)34-16-21(31)15-30-26(32)28(2,29-27(30)33)20-12-13-23-24(14-20)36-17-35-23/h3-14,21,25,31H,15-17H2,1-2H3,(H,29,33)/t21-,25-,28-/m1/s1/f/h29H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1634.16085 |
| Input SMILES | O[C@H](CN1C(=O)N[C@](C1=O)(C)c1ccc2c(c1)OCO2)CO[C@@H](c1ccccc1C)c1ccccc1 |
| Number of orbitals | 596 |
| Number of virtual orbitals | 467 |
| Standard InChI | InChI=1S/C28H28N2O6/c1-18-8-6-7-11-22(18)25(19-9-4-3-5-10-19)34-16-21(31)15-30-26(32)28(2,29-27(30)33)20-12-13-23-24(14-20)36-17-35-23/h3-14,21,25,31H,15-17H2,1-2H3,(H,29,33)/t21-,25-,28-/m1/s1 |
| Total Energy | -1634.130651 |
| Entropy | 3.299782D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1634.129707 |
| Standard InChI Key | InChIKey=LTDGYRPUHUTKJW-LFGPKHSOSA-N |
| Final Isomeric SMILES | Cc1ccccc1[C@H](OC[C@H](O)CN2C(=O)N[C@@](C)(C2=O)c3ccc4OCOc4c3)c5ccccc5 |
| SMILES | O[C@H](CN1C(=O)N[C@](C1=O)(C)c1ccc2c(c1)OCO2)CO[C@@H](c1ccccc1C)c1ccccc1 |
| Gibbs energy | -1634.22809 |
| Thermal correction to Energy | 0.589038 |
| Thermal correction to Enthalpy | 0.589982 |
| Thermal correction to Gibbs energy | 0.491599 |
