| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)NC(=O)[C@H](c1ccc(cc1)O)N(C)C(=O)C(c2ccccc2)(c3ccccc3)O |
| Molar mass | 446.22056 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.87604 |
| Number of basis functions | 555 |
| Zero Point Vibrational Energy | 0.562383 |
| InChI | InChI=1/C27H30N2O4/c1-26(2,3)28-24(31)23(19-15-17-22(30)18-16-19)29(4)25(32)27(33,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-18,23,30,33H,1-4H3,(H,28,31)/t23-/m0/s1/f/h28H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1447.707995 |
| Input SMILES | O=C([C@@H](N(C(=O)C(c1ccccc1)(c1ccccc1)O)C)c1ccc(cc1)O)NC(C)(C)C |
| Number of orbitals | 555 |
| Number of virtual orbitals | 436 |
| Standard InChI | InChI=1S/C27H30N2O4/c1-26(2,3)28-24(31)23(19-15-17-22(30)18-16-19)29(4)25(32)27(33,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-18,23,30,33H,1-4H3,(H,28,31)/t23-/m0/s1 |
| Total Energy | -1447.678451 |
| Entropy | 3.117525D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1447.677507 |
| Standard InChI Key | InChIKey=JLWJVLFHCNIPOI-QHCPKHFHSA-N |
| Final Isomeric SMILES | CN([C@@H]([C]1[CH][CH][C](O)[CH][CH]1)C(=O)NC(C)(C)C)C(=O)C(O)([C]2[CH][CH][CH][CH][CH]2)[C]3[CH][CH][CH][CH][CH]3 |
| SMILES | O=C([C@@H](N(C(=O)C([C]1[CH][CH][CH][CH][CH]1)([C]1[CH][CH][CH][CH][CH]1)O)C)[C]1[CH][CH][C]([CH][CH]1)O)NC(C)(C)C |
| Gibbs energy | -1447.770456 |
| Thermal correction to Energy | 0.591927 |
| Thermal correction to Enthalpy | 0.592871 |
| Thermal correction to Gibbs energy | 0.499922 |
