| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cc(ccc1OCC=C)[C@@H]2C(=C(C(=O)N2CCOC)[O-])C(=O)c3ccc(cc3)Cl |
| Molar mass | 470.13704 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.86459 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.492508 |
| InChI | InChI=1/C25H25ClNO6/c1-4-13-33-19-11-8-17(15-20(19)32-5-2)22-21(23(28)16-6-9-18(26)10-7-16)24(29)25(30)27(22)12-14-31-3/h4,6-11,15,22H,1,5,12-14H2,2-3H3/t22-/m1/s1 |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1923.855137 |
| Input SMILES | COCCN1[C@H](c2ccc(c(c2)OCC)OCC=C)C(=C(C1=O)[O-])C(=O)c1ccc(cc1)Cl |
| Number of orbitals | 549 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C25H25ClNO6/c1-4-13-33-19-11-8-17(15-20(19)32-5-2)22-21(23(28)16-6-9-18(26)10-7-16)24(29)25(30)27(22)12-14-31-3/h4,6-11,15,22H,1,5,12-14H2,2-3H3/t22-/m1/s1 |
| Total Energy | -1923.824321 |
| Entropy | 3.352172D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1923.823377 |
| Standard InChI Key | InChIKey=OMIJETMSEIDOIZ-JOCHJYFZSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][C]([CH][CH][C]1OCC=C)[C@@H]2[C](C(=O)[C]3[CH][CH][C](Cl)[CH][CH]3)C(=O)C(=O)N2CCOC |
| SMILES | COCCN1[C@H]([C]2[CH][CH][C]([C]([CH]2)OCC)OCC=C)[C]([C](=O)C1=O)[C](=O)[C]1[CH][CH][C]([CH][CH]1)Cl |
| Gibbs energy | -1923.923322 |
| Thermal correction to Energy | 0.523324 |
| Thermal correction to Enthalpy | 0.524269 |
| Thermal correction to Gibbs energy | 0.424323 |
