| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCOc1ccc(cc1C)C(=O)C2=C(C(=O)N([C@H]2c3cccc4c3cccc4)CCOCCO)[O-] |
| Molar mass | 488.20731 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.96635 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.579095 |
| InChI | InChI=1/C29H30NO6/c1-3-15-36-24-12-11-21(18-19(24)2)27(32)25-26(23-10-6-8-20-7-4-5-9-22(20)23)30(29(34)28(25)33)13-16-35-17-14-31/h4-12,18,26,31H,3,13-17H2,1-2H3/t26-/m0/s1 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1618.716482 |
| Input SMILES | CCCOc1ccc(cc1C)C(=O)C1=C([O-])C(=O)N([C@H]1c1cccc2c1cccc2)CCOCCO |
| Number of orbitals | 600 |
| Number of virtual orbitals | 470 |
| Standard InChI | InChI=1S/C29H30NO6/c1-3-15-36-24-12-11-21(18-19(24)2)27(32)25-26(23-10-6-8-20-7-4-5-9-22(20)23)30(29(34)28(25)33)13-16-35-17-14-31/h4-12,18,26,31H,3,13-17H2,1-2H3/t26-/m0/s1 |
| Total Energy | -1618.684327 |
| Entropy | 3.403958D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1618.683382 |
| Standard InChI Key | InChIKey=FYALUYXDAIFHHM-SANMLTNESA-N |
| Final Isomeric SMILES | CCCO[C]1[CH][CH][C]([CH][C]1C)C(=O)[C]2[C@@H](N(CCOCCO)C(=O)C2=O)C3=C[CH][CH][C]4C=CC=C[C]34 |
| SMILES | CCCO[C]1[CH][CH][C]([CH][C]1C)[C]([C]1[C](=O)C(=O)N([C@H]1[C]1=[CH][CH][CH][C]2[C]1[CH]=[CH][CH]=[CH]2)CCOCCO)=O |
| Gibbs energy | -1618.784871 |
| Thermal correction to Energy | 0.611251 |
| Thermal correction to Enthalpy | 0.612195 |
| Thermal correction to Gibbs energy | 0.510707 |
