| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cc(ccc1O)[C@@H]2C(=C(C(=O)N2CC[NH+](C)C)O)C(=O)c3ccc(cc3C)OCC(C)C |
| Molar mass | 497.26516 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.65153 |
| Number of basis functions | 614 |
| Zero Point Vibrational Energy | 0.666764 |
| InChI | InChI=1/C28H37N2O6/c1-7-35-23-15-19(8-11-22(23)31)25-24(27(33)28(34)30(25)13-12-29(5)6)26(32)21-10-9-20(14-18(21)4)36-16-17(2)3/h8-11,14-15,17,25,29,31,33H,7,12-13,16H2,1-6H3/t25-/m1/s1 |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1639.065076 |
| Input SMILES | CCOc1cc(ccc1O)[C@H]1N(CC[NH+](C)C)C(=O)C(=C1C(=O)c1ccc(cc1C)OCC(C)C)O |
| Number of orbitals | 614 |
| Number of virtual orbitals | 481 |
| Standard InChI | InChI=1S/C28H37N2O6/c1-7-35-23-15-19(8-11-22(23)31)25-24(27(33)28(34)30(25)13-12-29(5)6)26(32)21-10-9-20(14-18(21)4)36-16-17(2)3/h8-11,14-15,17,25,29,31,33H,7,12-13,16H2,1-6H3/t25-/m1/s1 |
| Total Energy | -1639.02978 |
| Entropy | 3.596713D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1639.028836 |
| Standard InChI Key | InChIKey=GSPFJUBYRZFVDF-RUZDIDTESA-N |
| Final Isomeric SMILES | CCO[C]1[CH][C]([CH][CH][C]1O)[C@H]2N(CC[NH](C)C)[C]([O])C(=C2C(=O)[C]3[CH][CH][C]([CH][C]3C)OCC(C)C)O |
| SMILES | CCO[C]1[CH][C]([CH][CH][C]1O)[C@H]1[N]([C]([O])C(=C1C(=O)[C]1[CH][CH][C]([CH][C]1C)OCC(C)C)O)CC[NH](C)C |
| Gibbs energy | -1639.136072 |
| Thermal correction to Energy | 0.70206 |
| Thermal correction to Enthalpy | 0.703004 |
| Thermal correction to Gibbs energy | 0.595768 |
