| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+](CC)CCCN1[C@@H](C(=C(C1=O)[O-])C(=O)/C=C/c2ccccc2)c3ccc(cc3)Br |
| Molar mass | 496.13615 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.56663 |
| Number of basis functions | 553 |
| Zero Point Vibrational Energy | 0.543497 |
| InChI | InChI=1/C26H29BrN2O3/c1-3-28(4-2)17-8-18-29-24(20-12-14-21(27)15-13-20)23(25(31)26(29)32)22(30)16-11-19-9-6-5-7-10-19/h5-7,9-16,24,28H,3-4,8,17-18H2,1-2H3/b16-11+/t24-/m1/s1 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -3904.207389 |
| Input SMILES | CC[NH+](CCCN1[C@H](c2ccc(cc2)Br)C(=C(C1=O)[O-])C(=O)/C=C/c1ccccc1)CC |
| Number of orbitals | 553 |
| Number of virtual orbitals | 424 |
| Standard InChI | InChI=1S/C26H29BrN2O3/c1-3-28(4-2)17-8-18-29-24(20-12-14-21(27)15-13-20)23(25(31)26(29)32)22(30)16-11-19-9-6-5-7-10-19/h5-7,9-16,24,28H,3-4,8,17-18H2,1-2H3/b16-11+/t24-/m1/s1 |
| Total Energy | -3904.177804 |
| Entropy | 3.280832D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3904.176859 |
| Standard InChI Key | InChIKey=YBRYAHFBAYDMJW-JOPVOSQUSA-N |
| Final Isomeric SMILES | CC[NH](CC)CCCN1[C@H]([C]2[CH][CH][C](Br)[CH][CH]2)[C](C(=O)\C=C\[C]3[CH][CH][CH][CH][CH]3)C(=O)C1=O |
| SMILES | CC[NH](CCCN1[C@H]([C]2[CH][CH][C]([CH][CH]2)Br)[C]([C](=O)C1=O)[C](=O)/C=C/[C]1[CH][CH][CH][CH][CH]1)CC |
| Gibbs energy | -3904.274677 |
| Thermal correction to Energy | 0.573083 |
| Thermal correction to Enthalpy | 0.574027 |
| Thermal correction to Gibbs energy | 0.476209 |
