| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+](CC)CCN1[C@H](c2c(=O)c3cc(ccc3oc2C1=O)C)c4ccc(c(c4)OCC)OCC=C |
| Molar mass | 491.2546 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.38568 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.644752 |
| InChI | InChI=1/C29H37N2O5/c1-6-16-35-23-13-11-20(18-24(23)34-9-4)26-25-27(32)21-17-19(5)10-12-22(21)36-28(25)29(33)31(26)15-14-30(7-2)8-3/h6,10-13,17-18,26,29-30,33H,1,7-9,14-16H2,2-5H3/t26-,29-/m0/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1600.921004 |
| Input SMILES | C=CCOc1ccc(cc1OCC)[C@@H]1N(CC[NH+](CC)CC)C(=O)c2c1c(=O)c1c(o2)ccc(c1)C |
| Number of orbitals | 610 |
| Number of virtual orbitals | 479 |
| Standard InChI | InChI=1S/C29H37N2O5/c1-6-16-35-23-13-11-20(18-24(23)34-9-4)26-25-27(32)21-17-19(5)10-12-22(21)36-28(25)29(33)31(26)15-14-30(7-2)8-3/h6,10-13,17-18,26,29-30,33H,1,7-9,14-16H2,2-5H3/t26-,29-/m0/s1 |
| Total Energy | -1600.887274 |
| Entropy | 3.508704D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1600.88633 |
| Standard InChI Key | InChIKey=OTPMNEGFCBYZFF-WNJJXGMVSA-N |
| Final Isomeric SMILES | CCOc1cc(ccc1OCC=C)[C@@H]2N(CC[NH](CC)CC)[C@@H](O)C3=C2C(=O)c4cc(C)ccc4O3 |
| SMILES | C=CCOc1ccc(cc1OCC)[C@@H]1N(CC[NH](CC)CC)[C@H](c2c1c(=O)c1c(o2)ccc(c1)C)O |
| Gibbs energy | -1600.990942 |
| Thermal correction to Energy | 0.678482 |
| Thermal correction to Enthalpy | 0.679427 |
| Thermal correction to Gibbs energy | 0.574814 |
