| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)[C@@H](C(=O)OCC(=O)NNC(=O)c1ccccc1)NC(=O)c2ccc(cc2)C(C)(C)C |
| Molar mass | 453.22637 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.72311 |
| Number of basis functions | 557 |
| Zero Point Vibrational Energy | 0.572886 |
| InChI | InChI=1/C25H31N3O5/c1-16(2)21(26-22(30)18-11-13-19(14-12-18)25(3,4)5)24(32)33-15-20(29)27-28-23(31)17-9-7-6-8-10-17/h6-14,16,21H,15H2,1-5H3,(H,26,30)(H,27,29)(H,28,31)/t21-/m0/s1/f/h26-28H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1501.901688 |
| Input SMILES | CC([C@@H](C(=O)OCC(=O)NNC(=O)c1ccccc1)NC(=O)c1ccc(cc1)C(C)(C)C)C |
| Number of orbitals | 557 |
| Number of virtual orbitals | 436 |
| Standard InChI | InChI=1S/C25H31N3O5/c1-16(2)21(26-22(30)18-11-13-19(14-12-18)25(3,4)5)24(32)33-15-20(29)27-28-23(31)17-9-7-6-8-10-17/h6-14,16,21H,15H2,1-5H3,(H,26,30)(H,27,29)(H,28,31)/t21-/m0/s1 |
| Total Energy | -1501.870262 |
| Entropy | 3.411202D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1501.869317 |
| Standard InChI Key | InChIKey=IBSUTYNWHYDEAU-NRFANRHFSA-N |
| Final Isomeric SMILES | CC(C)[C@H](NC(=O)[C]1[CH][CH][C]([CH][CH]1)C(C)(C)C)C(=O)OCC(=O)NNC(=O)[C]2[CH][CH][CH][CH][CH]2 |
| SMILES | CC([C@@H](C(=O)OCC(=O)NNC(=O)[C]1[CH][CH][CH][CH][CH]1)NC(=O)[C]1[CH][CH][C]([CH][CH]1)C(C)(C)C)C |
| Gibbs energy | -1501.971022 |
| Thermal correction to Energy | 0.604312 |
| Thermal correction to Enthalpy | 0.605256 |
| Thermal correction to Gibbs energy | 0.503552 |
