| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCN1[C@H](C(=C(C1=O)[O-])C(=O)c2ccc(c(c2)C)OCC(C)C)c3cccc(c3)Br |
| Molar mass | 498.12799 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.97099 |
| Number of basis functions | 553 |
| Zero Point Vibrational Energy | 0.535712 |
| InChI | InChI=1/C26H29BrNO4/c1-5-6-12-28-23(18-8-7-9-20(27)14-18)22(25(30)26(28)31)24(29)19-10-11-21(17(4)13-19)32-15-16(2)3/h7-11,13-14,16,23H,5-6,12,15H2,1-4H3/t23-/m0/s1 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -3924.764564 |
| Input SMILES | CCCCN1[C@@H](c2cccc(c2)Br)C(=C(C1=O)[O-])C(=O)c1ccc(c(c1)C)OCC(C)C |
| Number of orbitals | 553 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C26H29BrNO4/c1-5-6-12-28-23(18-8-7-9-20(27)14-18)22(25(30)26(28)31)24(29)19-10-11-21(17(4)13-19)32-15-16(2)3/h7-11,13-14,16,23H,5-6,12,15H2,1-4H3/t23-/m0/s1 |
| Total Energy | -3924.733787 |
| Entropy | 3.337146D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3924.732843 |
| Standard InChI Key | InChIKey=APZXICZWIRDVLP-QHCPKHFHSA-N |
| Final Isomeric SMILES | CCCCN1[C@@H]([C]2[CH][CH][CH][C](Br)[CH]2)[C](C(=O)[C]3[CH][CH][C](OCC(C)C)[C](C)[CH]3)C(=O)C1=O |
| SMILES | CCCCN1[C@@H]([C]2[CH][CH][CH][C]([CH]2)Br)[C]([C](=O)C1=O)[C](=O)[C]1[CH][CH][C]([C]([CH]1)C)OCC(C)C |
| Gibbs energy | -3924.83234 |
| Thermal correction to Energy | 0.566488 |
| Thermal correction to Enthalpy | 0.567433 |
| Thermal correction to Gibbs energy | 0.467936 |
