| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1c(cc(cc1Br)C2C3=C(CCCC3=O)N(C4=C2C(=O)CCC4)CC(=O)[O-])OC |
| Molar mass | 502.08652 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.59303 |
| Number of basis functions | 545 |
| Zero Point Vibrational Energy | 0.491368 |
| InChI | InChI=1/C24H25BrNO6/c1-3-32-24-14(25)10-13(11-19(24)31-2)21-22-15(6-4-8-17(22)27)26(12-20(29)30)16-7-5-9-18(28)23(16)21/h10-11,21H,3-9,12H2,1-2H3 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -3996.464343 |
| Input SMILES | CCOc1c(Br)cc(cc1OC)C1C2=C(CCCC2=O)N(C2=C1C(=O)CCC2)CC(=O)[O-] |
| Number of orbitals | 545 |
| Number of virtual orbitals | 415 |
| Standard InChI | InChI=1S/C24H25BrNO6/c1-3-32-24-14(25)10-13(11-19(24)31-2)21-22-15(6-4-8-17(22)27)26(12-20(29)30)16-7-5-9-18(28)23(16)21/h10-11,21H,3-9,12H2,1-2H3 |
| Total Energy | -3996.435997 |
| Entropy | 3.089016D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3996.435053 |
| Standard InChI Key | InChIKey=JDQVQYUKVOWTGK-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCO[C]1[C](Br)[CH][C]([CH][C]1OC)C2C3=C(CCCC3=O)N(C[C]([O])[O])C4=C2C(=O)CCC4 |
| SMILES | CCO[C]1[C]([CH][C]([CH][C]1OC)[C@@H]1C2=C(CCCC2=O)N(C2=C1C(=O)CCC2)C[C]([O])[O])Br |
| Gibbs energy | -3996.527152 |
| Thermal correction to Energy | 0.519713 |
| Thermal correction to Enthalpy | 0.520658 |
| Thermal correction to Gibbs energy | 0.428559 |
