| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)CC(C)(C)NC(=O)[C@@H](c1c(cc(cc1O)O)O)N(c2ccccc2Cl)C(=O)c3ccco3 |
| Molar mass | 514.18706 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.62134 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.58573 |
| InChI | InChI=1/C27H31ClN2O6/c1-26(2,3)15-27(4,5)29-24(34)23(22-19(32)13-16(31)14-20(22)33)30(18-10-7-6-9-17(18)28)25(35)21-11-8-12-36-21/h6-14,23,31-33H,15H2,1-5H3,(H,29,34)/t23-/m1/s1/f/h29H |
| Number of occupied orbitals | 136 |
| Energy at 0K | -2057.437072 |
| Input SMILES | Oc1cc(O)c(c(c1)O)[C@@H](N(c1ccccc1Cl)C(=O)c1ccco1)C(=O)NC(CC(C)(C)C)(C)C |
| Number of orbitals | 606 |
| Number of virtual orbitals | 470 |
| Standard InChI | InChI=1S/C27H31ClN2O6/c1-26(2,3)15-27(4,5)29-24(34)23(22-19(32)13-16(31)14-20(22)33)30(18-10-7-6-9-17(18)28)25(35)21-11-8-12-36-21/h6-14,23,31-33H,15H2,1-5H3,(H,29,34)/t23-/m1/s1 |
| Total Energy | -2057.40395 |
| Entropy | 3.379775D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2057.403006 |
| Standard InChI Key | InChIKey=RQLDCVSLEUXFAI-HSZRJFAPSA-N |
| Final Isomeric SMILES | CC(C)(C)CC(C)(C)NC(=O)[C@H](N(C(=O)c1occc1)c2ccccc2Cl)c3c(O)cc(O)cc3O |
| SMILES | Oc1cc(O)c(c(c1)O)[C@@H](N(c1ccccc1Cl)C(=O)c1ccco1)C(=O)NC(CC(C)(C)C)(C)C |
| Gibbs energy | -2057.503774 |
| Thermal correction to Energy | 0.618852 |
| Thermal correction to Enthalpy | 0.619796 |
| Thermal correction to Gibbs energy | 0.519028 |
