| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[NH+](Cc1ccccc1)Cc2c(ccc3c2O/C(=C\c4cc(cc5c4OCOC5)Br)/C3=O)O |
| Molar mass | 508.07596 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.41615 |
| Number of basis functions | 556 |
| Zero Point Vibrational Energy | 0.480934 |
| InChI | InChI=1/C26H23BrNO5/c1-28(12-16-5-3-2-4-6-16)13-21-22(29)8-7-20-24(30)23(33-26(20)21)11-17-9-19(27)10-18-14-31-15-32-25(17)18/h2-11,28-29H,12-15H2,1H3/b23-11- |
| Number of occupied orbitals | 130 |
| Energy at 0K | -3995.929098 |
| Input SMILES | C[NH+](Cc1c(O)ccc2c1O/C(=C\c1cc(Br)cc3c1OCOC3)/C2=O)Cc1ccccc1 |
| Number of orbitals | 556 |
| Number of virtual orbitals | 426 |
| Standard InChI | InChI=1S/C26H23BrNO5/c1-28(12-16-5-3-2-4-6-16)13-21-22(29)8-7-20-24(30)23(33-26(20)21)11-17-9-19(27)10-18-14-31-15-32-25(17)18/h2-11,28-29H,12-15H2,1H3/b23-11- |
| Total Energy | -3995.902358 |
| Entropy | 3.031427D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3995.901414 |
| Standard InChI Key | InChIKey=BVLTVQMFGYAAOM-KSEXSDGBSA-N |
| Final Isomeric SMILES | C[NH](C[C]1[CH][CH][CH][CH][CH]1)C[C]2[C](O)[CH][CH][C]3[C]2O\C(=C/[C]4[CH][C](Br)[CH][C]5COCO[C]45)C3=O |
| SMILES | C[NH](C[C]1[C]([CH][CH][C]2[C]1O/C(=C\[C]1[CH][C]([CH][C]3[C]1OCOC3)Br)/C2=O)O)C[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -3995.991796 |
| Thermal correction to Energy | 0.507673 |
| Thermal correction to Enthalpy | 0.508618 |
| Thermal correction to Gibbs energy | 0.418236 |
