| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)[C@H]([C@H](c1ccc(cc1)Br)C2=C(c3ccccc3C2=O)[O-])C(=O)C(=O)OCC |
| Molar mass | 499.03924 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.43547 |
| Number of basis functions | 535 |
| Zero Point Vibrational Energy | 0.424803 |
| InChI | InChI=1/C24H20BrO7/c1-3-31-23(29)19(22(28)24(30)32-4-2)17(13-9-11-14(25)12-10-13)18-20(26)15-7-5-6-8-16(15)21(18)27/h5-12,17,19H,3-4H2,1-2H3/t17-,19-/m1/s1 |
| Number of occupied orbitals | 128 |
| Energy at 0K | -4014.073024 |
| Input SMILES | CCOC(=O)[C@H]([C@@H](C1=C([O-])c2c(C1=O)cccc2)c1ccc(cc1)Br)C(=O)C(=O)OCC |
| Number of orbitals | 535 |
| Number of virtual orbitals | 407 |
| Standard InChI | InChI=1S/C24H20BrO7/c1-3-31-23(29)19(22(28)24(30)32-4-2)17(13-9-11-14(25)12-10-13)18-20(26)15-7-5-6-8-16(15)21(18)27/h5-12,17,19H,3-4H2,1-2H3/t17-,19-/m1/s1 |
| Total Energy | -4014.044331 |
| Entropy | 3.148952D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4014.043386 |
| Standard InChI Key | InChIKey=JUHYSFDDOIYZSB-IEBWSBKVSA-N |
| Final Isomeric SMILES | CCOC(=O)[C@H]([C@H]([C]1[CH][CH][C](Br)[CH][CH]1)[C]2[C]([O])[C]3[CH][CH][CH][CH][C]3C2=O)C(=O)C(=O)OCC |
| SMILES | CCOC(=O)[C@H]([C@@H]([C]1[C](=O)[C]2[C]([CH][CH][CH][CH]2)[C]1[O])[C]1[CH][CH][C]([CH][CH]1)Br)C(=O)C(=O)OCC |
| Gibbs energy | -4014.137272 |
| Thermal correction to Energy | 0.453497 |
| Thermal correction to Enthalpy | 0.454441 |
| Thermal correction to Gibbs energy | 0.360556 |
