| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCOc1ccc(cc1OCC)[C@@H]2C(=C(C(=O)N2CC=C)[O-])C(=O)c3ccc(cc3)Br |
| Molar mass | 498.09161 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.84173 |
| Number of basis functions | 545 |
| Zero Point Vibrational Energy | 0.486082 |
| InChI | InChI=1/C25H25BrNO5/c1-4-13-27-22(17-9-12-19(32-14-5-2)20(15-17)31-6-3)21(24(29)25(27)30)23(28)16-7-10-18(26)11-8-16/h4,7-12,15,22H,1,5-6,13-14H2,2-3H3/t22-/m1/s1 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -3959.43175 |
| Input SMILES | C=CCN1[C@H](c2ccc(c(c2)OCC)OCCC)C(=C(C1=O)[O-])C(=O)c1ccc(cc1)Br |
| Number of orbitals | 545 |
| Number of virtual orbitals | 416 |
| Standard InChI | InChI=1S/C25H25BrNO5/c1-4-13-27-22(17-9-12-19(32-14-5-2)20(15-17)31-6-3)21(24(29)25(27)30)23(28)16-7-10-18(26)11-8-16/h4,7-12,15,22H,1,5-6,13-14H2,2-3H3/t22-/m1/s1 |
| Total Energy | -3959.401726 |
| Entropy | 3.275532D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3959.400782 |
| Standard InChI Key | InChIKey=WRWKNCFUNIUQHO-JOCHJYFZSA-N |
| Final Isomeric SMILES | CCCO[C]1[CH][CH][C]([CH][C]1OCC)[C@@H]2[C](C(=O)[C]3[CH][CH][C](Br)[CH][CH]3)C(=O)C(=O)N2CC=C |
| SMILES | C=CCN1[C@H]([C]2[CH][CH][C]([C]([CH]2)OCC)OCCC)[C]([C](=O)C1=O)[C](=O)[C]1[CH][CH][C]([CH][CH]1)Br |
| Gibbs energy | -3959.498442 |
| Thermal correction to Energy | 0.516107 |
| Thermal correction to Enthalpy | 0.517051 |
| Thermal correction to Gibbs energy | 0.419391 |
