| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCOc1ccc(cc1OCC)[C@H]2C(=C(C(=O)N2)[O-])C(=O)c3cccc(c3)OCC=C |
| Molar mass | 436.17601 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.05398 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.501408 |
| InChI | InChI=1/C25H26NO6/c1-4-12-31-18-9-7-8-17(14-18)23(27)21-22(26-25(29)24(21)28)16-10-11-19(32-13-5-2)20(15-16)30-6-3/h4,7-11,14-15,22H,1,5-6,12-13H2,2-3H3,(H,26,29)/t22-/m0/s1/f/h26H |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1464.949921 |
| Input SMILES | CCCOc1ccc(cc1OCC)[C@@H]1NC(=O)C(=C1C(=O)c1cccc(c1)OCC=C)[O-] |
| Number of orbitals | 532 |
| Number of virtual orbitals | 416 |
| Standard InChI | InChI=1S/C25H26NO6/c1-4-12-31-18-9-7-8-17(14-18)23(27)21-22(26-25(29)24(21)28)16-10-11-19(32-13-5-2)20(15-16)30-6-3/h4,7-11,14-15,22H,1,5-6,12-13H2,2-3H3,(H,26,29)/t22-/m0/s1 |
| Total Energy | -1464.920169 |
| Entropy | 3.251853D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1464.919225 |
| Standard InChI Key | InChIKey=DPZRSUIXLOTMKI-QFIPXVFZSA-N |
| Final Isomeric SMILES | CCCO[C]1[CH][CH][C]([CH][C]1OCC)[C@@H]2NC(=O)C(=O)[C]2C(=O)[C]3[CH][CH][CH][C]([CH]3)OCC=C |
| SMILES | CCCO[C]1[CH][CH][C]([CH][C]1OCC)[C@@H]1NC(=O)[C]([C]1[C](=O)[C]1[CH][CH][CH][C]([CH]1)OCC=C)=O |
| Gibbs energy | -1465.016179 |
| Thermal correction to Energy | 0.53116 |
| Thermal correction to Enthalpy | 0.532104 |
| Thermal correction to Gibbs energy | 0.43515 |
