| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)c1ccc(cc1)[C@@H]2[C@@H]([C@@H]([NH2+][C@@H]2C(=O)OCC)c3ccc(cc3)Br)C(=O)OCC |
| Molar mass | 518.11782 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.57345 |
| Number of basis functions | 568 |
| Zero Point Vibrational Energy | 0.55025 |
| InChI | InChI=1/C25H29BrNO6/c1-4-31-23(28)17-9-7-15(8-10-17)19-20(24(29)32-5-2)21(16-11-13-18(26)14-12-16)27-22(19)25(30)33-6-3/h7-14,19-22H,4-6,27H2,1-3H3/t19-,20+,21+,22+/m1/s1 |
| Number of occupied orbitals | 134 |
| Energy at 0K | -4036.42946 |
| Input SMILES | CCOC(=O)[C@H]1[NH2+][C@H]([C@H]([C@H]1c1ccc(cc1)C(=O)OCC)C(=O)OCC)c1ccc(cc1)Br |
| Number of orbitals | 568 |
| Number of virtual orbitals | 434 |
| Standard InChI | InChI=1S/C25H29BrNO6/c1-4-31-23(28)17-9-7-15(8-10-17)19-20(24(29)32-5-2)21(16-11-13-18(26)14-12-16)27-22(19)25(30)33-6-3/h7-14,19-22H,4-6,27H2,1-3H3/t19-,20+,21+,22+/m1/s1 |
| Total Energy | -4036.398474 |
| Entropy | 3.359953D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4036.39753 |
| Standard InChI Key | InChIKey=VUBPJWOLOPMMIR-MLNNCEHLSA-N |
| Final Isomeric SMILES | CCOC(=O)[C]1[CH][CH][C]([CH][CH]1)[C@H]2[C@H]([NH2][C@@H]([C]3[CH][CH][C](Br)[CH][CH]3)[C@H]2C(=O)OCC)C(=O)OCC |
| SMILES | CCOC(=O)[C@H]1[NH2][C@H]([C@H]([C@H]1[C]1[CH][CH][C]([CH][CH]1)C(=O)OCC)C(=O)OCC)[C]1[CH][CH][C]([CH][CH]1)Br |
| Gibbs energy | -4036.497707 |
| Thermal correction to Energy | 0.581235 |
| Thermal correction to Enthalpy | 0.58218 |
| Thermal correction to Gibbs energy | 0.482002 |
