| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)[C@H]1[C@H]2[C@@H]([C@@H](N1)c3ccccc3)C(=O)N(C2=O)c4ccc(cc4)Br |
| Molar mass | 442.05282 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.06162 |
| Number of basis functions | 473 |
| Zero Point Vibrational Energy | 0.397352 |
| InChI | InChI=1/C21H19BrN2O4/c1-2-28-21(27)18-16-15(17(23-18)12-6-4-3-5-7-12)19(25)24(20(16)26)14-10-8-13(22)9-11-14/h3-11,15-18,23H,2H2,1H3/t15-,16+,17-,18+/m0/s1 |
| Number of occupied orbitals | 113 |
| Energy at 0K | -3784.20536 |
| Input SMILES | CCOC(=O)[C@@H]1N[C@H]([C@@H]2[C@H]1C(=O)N(C2=O)c1ccc(cc1)Br)c1ccccc1 |
| Number of orbitals | 473 |
| Number of virtual orbitals | 360 |
| Standard InChI | InChI=1S/C21H19BrN2O4/c1-2-28-21(27)18-16-15(17(23-18)12-6-4-3-5-7-12)19(25)24(20(16)26)14-10-8-13(22)9-11-14/h3-11,15-18,23H,2H2,1H3/t15-,16+,17-,18+/m0/s1 |
| Total Energy | -3784.182353 |
| Entropy | 2.733087D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3784.181408 |
| Standard InChI Key | InChIKey=VNNZLGIBHWIYBJ-XWTMOSNGSA-N |
| Final Isomeric SMILES | CCOC(=O)[C@@H]1N[C@@H]([C]2[CH][CH][CH][CH][CH]2)[C@@H]3[C@H]1C(=O)N([C]4[CH][CH][C](Br)[CH][CH]4)C3=O |
| SMILES | CCOC(=O)[C@@H]1N[C@H]([C@@H]2[C@H]1C(=O)N(C2=O)[C]1[CH][CH][C]([CH][CH]1)Br)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -3784.262895 |
| Thermal correction to Energy | 0.420359 |
| Thermal correction to Enthalpy | 0.421303 |
| Thermal correction to Gibbs energy | 0.339817 |
