| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)C(=O)C2=C(C(=O)N([C@H]2c3ccc(cc3)C(C)(C)C)CC[NH2+]CCO)O |
| Molar mass | 437.24403 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.24665 |
| Number of basis functions | 546 |
| Zero Point Vibrational Energy | 0.5964 |
| InChI | InChI=1/C26H33N2O4/c1-17-5-7-19(8-6-17)23(30)21-22(18-9-11-20(12-10-18)26(2,3)4)28(25(32)24(21)31)15-13-27-14-16-29/h5-12,22,29,31H,13-16,27H2,1-4H3/t22-/m0/s1 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1411.348045 |
| Input SMILES | OCC[NH2+]CCN1[C@@H](c2ccc(cc2)C(C)(C)C)C(=C(C1=O)O)C(=O)c1ccc(cc1)C |
| Number of orbitals | 546 |
| Number of virtual orbitals | 429 |
| Standard InChI | InChI=1S/C26H33N2O4/c1-17-5-7-19(8-6-17)23(30)21-22(18-9-11-20(12-10-18)26(2,3)4)28(25(32)24(21)31)15-13-27-14-16-29/h5-12,22,29,31H,13-16,27H2,1-4H3/t22-/m0/s1 |
| Total Energy | -1411.317085 |
| Entropy | 3.359953D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1411.316141 |
| Standard InChI Key | InChIKey=NNELIRJEQGDORU-QFIPXVFZSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)C(=O)C2=C(O)C(=O)N(CC[NH2]CCO)[C@H]2[C]3[CH][CH][C]([CH][CH]3)C(C)(C)C |
| SMILES | OCC[NH2]CCN1C(=O)C(=C([C@@H]1[C]1[CH][CH][C]([CH][CH]1)C(C)(C)C)C(=O)[C]1[CH][CH][C]([CH][CH]1)C)O |
| Gibbs energy | -1411.416318 |
| Thermal correction to Energy | 0.62736 |
| Thermal correction to Enthalpy | 0.628304 |
| Thermal correction to Gibbs energy | 0.528126 |
