| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc2c(c3c1C(=O)/C(=C/c4cc(ccc4OC)Br)/O3)CN(CO2)[C@H](C)c5ccccc5 |
| Molar mass | 505.08887 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.61207 |
| Number of basis functions | 558 |
| Zero Point Vibrational Energy | 0.488132 |
| InChI | InChI=1/C27H24BrNO4/c1-16-11-23-21(14-29(15-32-23)17(2)18-7-5-4-6-8-18)27-25(16)26(30)24(33-27)13-19-12-20(28)9-10-22(19)31-3/h4-13,17H,14-15H2,1-3H3/b24-13-/t17-/m1/s1 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -3959.700188 |
| Input SMILES | COc1ccc(cc1/C=C/1\Oc2c(C1=O)c(C)cc1c2CN(CO1)[C@@H](c1ccccc1)C)Br |
| Number of orbitals | 558 |
| Number of virtual orbitals | 428 |
| Standard InChI | InChI=1S/C27H24BrNO4/c1-16-11-23-21(14-29(15-32-23)17(2)18-7-5-4-6-8-18)27-25(16)26(30)24(33-27)13-19-12-20(28)9-10-22(19)31-3/h4-13,17H,14-15H2,1-3H3/b24-13-/t17-/m1/s1 |
| Total Energy | -3959.672666 |
| Entropy | 3.057488D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3959.671722 |
| Standard InChI Key | InChIKey=UGMYZYVHZOKJTO-ZKDCOOFMSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C](Br)[CH][C]1\C=C2/O[C]3[C]4CN(CO[C]4[CH][C](C)[C]3C2=O)[C@H](C)[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | CO[C]1[CH][CH][C]([CH][C]1/C=C/1\O[C]2[C]([C]([CH][C]3[C]2CN(CO3)[C@@H]([C]2[CH][CH][CH][CH][CH]2)C)C)C1=O)Br |
| Gibbs energy | -3959.762881 |
| Thermal correction to Energy | 0.515654 |
| Thermal correction to Enthalpy | 0.516598 |
| Thermal correction to Gibbs energy | 0.425439 |
