| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C([C@@H](C(=C(O1)N)C#N)c2ccc(o2)COc3ccccc3Br)C(=O)OC |
| Molar mass | 444.03208 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.31495 |
| Number of basis functions | 469 |
| Zero Point Vibrational Energy | 0.366954 |
| InChI | InChI=1/C20H17BrN2O5/c1-11-17(20(24)25-2)18(13(9-22)19(23)27-11)16-8-7-12(28-16)10-26-15-6-4-3-5-14(15)21/h3-8,18H,10,23H2,1-2H3/t18-/m0/s1 |
| Number of occupied orbitals | 113 |
| Energy at 0K | -3819.951122 |
| Input SMILES | COC(=O)C1=C(C)OC(=C([C@H]1c1ccc(o1)COc1ccccc1Br)C#N)N |
| Number of orbitals | 469 |
| Number of virtual orbitals | 356 |
| Standard InChI | InChI=1S/C20H17BrN2O5/c1-11-17(20(24)25-2)18(13(9-22)19(23)27-11)16-8-7-12(28-16)10-26-15-6-4-3-5-14(15)21/h3-8,18H,10,23H2,1-2H3/t18-/m0/s1 |
| Total Energy | -3819.926004 |
| Entropy | 2.913902D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3819.92506 |
| Standard InChI Key | InChIKey=NAUBUPYAYCKWKV-SFHVURJKSA-N |
| Final Isomeric SMILES | COC(=O)C1=C(C)OC(=C(C#N)[C@H]1c2oc(CO[C]3[CH][CH][CH][CH][C]3Br)cc2)N |
| SMILES | COC(=O)C1=C(C)OC(=C([C@H]1C1=[CH][CH]=C(O1)CO[C]1[CH][CH][CH][CH][C]1Br)C#N)N |
| Gibbs energy | -3820.011938 |
| Thermal correction to Energy | 0.392072 |
| Thermal correction to Enthalpy | 0.393016 |
| Thermal correction to Gibbs energy | 0.306138 |
