| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cc(cc(c1OCC)OCC)C(=O)NNC(=O)CCNC(=O)c2ccc(cc2)C(C)(C)C |
| Molar mass | 499.26824 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.39821 |
| Number of basis functions | 614 |
| Zero Point Vibrational Energy | 0.661592 |
| InChI | InChI=1/C27H37N3O6/c1-7-34-21-16-19(17-22(35-8-2)24(21)36-9-3)26(33)30-29-23(31)14-15-28-25(32)18-10-12-20(13-11-18)27(4,5)6/h10-13,16-17H,7-9,14-15H2,1-6H3,(H,28,32)(H,29,31)(H,30,33)/f/h28-30H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1655.857682 |
| Input SMILES | CCOc1cc(cc(c1OCC)OCC)C(=O)NNC(=O)CCNC(=O)c1ccc(cc1)C(C)(C)C |
| Number of orbitals | 614 |
| Number of virtual orbitals | 480 |
| Standard InChI | InChI=1S/C27H37N3O6/c1-7-34-21-16-19(17-22(35-8-2)24(21)36-9-3)26(33)30-29-23(31)14-15-28-25(32)18-10-12-20(13-11-18)27(4,5)6/h10-13,16-17H,7-9,14-15H2,1-6H3,(H,28,32)(H,29,31)(H,30,33) |
| Total Energy | -1655.82095 |
| Entropy | 3.831997D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1655.820006 |
| Standard InChI Key | InChIKey=AAKGTGRAAUNZKY-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCOc1cc(cc(OCC)c1OCC)C(=O)NNC(=O)CCNC(=O)c2ccc(cc2)C(C)(C)C |
| SMILES | CCOc1cc(cc(c1OCC)OCC)C(=O)NNC(=O)CCNC(=O)c1ccc(cc1)C(C)(C)C |
| Gibbs energy | -1655.934257 |
| Thermal correction to Energy | 0.698324 |
| Thermal correction to Enthalpy | 0.699268 |
| Thermal correction to Gibbs energy | 0.585018 |
