| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1cc(ccc1OCC=C)[C@H]2C(=C(C(=O)N2)[O-])C(=O)c3ccc(cc3)OCc4ccccc4Cl |
| Molar mass | 504.12139 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.76499 |
| Number of basis functions | 590 |
| Zero Point Vibrational Energy | 0.487816 |
| InChI | InChI=1/C28H23ClNO6/c1-3-14-35-22-13-10-18(15-23(22)34-2)25-24(27(32)28(33)30-25)26(31)17-8-11-20(12-9-17)36-16-19-6-4-5-7-21(19)29/h3-13,15,25H,1,14,16H2,2H3,(H,30,33)/t25-/m0/s1/f/h30H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -2036.299017 |
| Input SMILES | C=CCOc1ccc(cc1OC)[C@@H]1NC(=O)C(=C1C(=O)c1ccc(cc1)OCc1ccccc1Cl)[O-] |
| Number of orbitals | 590 |
| Number of virtual orbitals | 458 |
| Standard InChI | InChI=1S/C28H23ClNO6/c1-3-14-35-22-13-10-18(15-23(22)34-2)25-24(27(32)28(33)30-25)26(31)17-8-11-20(12-9-17)36-16-19-6-4-5-7-21(19)29/h3-13,15,25H,1,14,16H2,2H3,(H,30,33)/t25-/m0/s1 |
| Total Energy | -2036.267982 |
| Entropy | 3.413986D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2036.267037 |
| Standard InChI Key | InChIKey=XORFSRQGZKLNTB-VWLOTQADSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][CH][C]1OCC=C)[C@@H]2NC(=O)C(=O)[C]2C(=O)[C]3[CH][CH][C]([CH][CH]3)OC[C]4[CH][CH][CH][CH][C]4Cl |
| SMILES | C=CCO[C]1[CH][CH][C]([CH][C]1OC)[C@@H]1NC(=O)[C]([C]1[C](=O)[C]1[CH][CH][C]([CH][CH]1)OC[C]1[CH][CH][CH][CH][C]1Cl)=O |
| Gibbs energy | -2036.368825 |
| Thermal correction to Energy | 0.518851 |
| Thermal correction to Enthalpy | 0.519796 |
| Thermal correction to Gibbs energy | 0.418008 |
