| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)C1CCN(CC1)C(=O)COC(=O)[C@@H](C(C)C)NC(=O)c2ccc(cc2)OC |
| Molar mass | 448.22095 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.8521 |
| Number of basis functions | 544 |
| Zero Point Vibrational Energy | 0.579643 |
| InChI | InChI=1/C23H32N2O7/c1-5-31-22(28)17-10-12-25(13-11-17)19(26)14-32-23(29)20(15(2)3)24-21(27)16-6-8-18(30-4)9-7-16/h6-9,15,17,20H,5,10-14H2,1-4H3,(H,24,27)/t20-/m1/s1/f/h24H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1522.034046 |
| Input SMILES | CCOC(=O)C1CCN(CC1)C(=O)COC(=O)[C@@H](C(C)C)NC(=O)c1ccc(cc1)OC |
| Number of orbitals | 544 |
| Number of virtual orbitals | 424 |
| Standard InChI | InChI=1S/C23H32N2O7/c1-5-31-22(28)17-10-12-25(13-11-17)19(26)14-32-23(29)20(15(2)3)24-21(27)16-6-8-18(30-4)9-7-16/h6-9,15,17,20H,5,10-14H2,1-4H3,(H,24,27)/t20-/m1/s1 |
| Total Energy | -1522.002516 |
| Entropy | 3.431863D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1522.001572 |
| Standard InChI Key | InChIKey=XUIFCVQXXJSANG-HXUWFJFHSA-N |
| Final Isomeric SMILES | CCOC(=O)[C@@H]1CCN(CC1)C(=O)COC(=O)[C@H](NC(=O)[C]2[CH][CH][C]([CH][CH]2)OC)C(C)C |
| SMILES | CCOC(=O)[C@@H]1CCN(CC1)C(=O)COC(=O)[C@@H](C(C)C)NC(=O)[C]1[CH][CH][C]([CH][CH]1)OC |
| Gibbs energy | -1522.103893 |
| Thermal correction to Energy | 0.611172 |
| Thermal correction to Enthalpy | 0.612116 |
| Thermal correction to Gibbs energy | 0.509795 |
