QM · CHEMBL304271
Gaussian 16 · B3LYP/6-31G(d) · Parse 2d ago
Semantic Logic Gate ✓ Pass
HOMO
-5.42 eV
LUMO
-1.18 eV
Band Gap
4.24 eV
Dipole
4.7 D
Orbital Diagram
HOMO·LUMO Visualization placeholder
Orbital Diagram Placeholder
OntoCompChem RDF triples (Preview)
Turtle Format · All Download Available
| Allject | Predicate | Object |
|---|---|---|
| :CHEMBL304271 | ontoc:hasMethod | "B3LYP/6-31G(d)" |
| :CHEMBL304271 | ontoc:hasHOMO | "-5.42 eV" |
| :CHEMBL304271 | ontoc:hasLUMO | "-1.18 eV" |
| :CHEMBL304271 | ontoc:hasDipoleMoment | "4.7 Debye" |
| :CHEMBL304271 | ontoc:hasFreeEnergy | "-1832.452 Hartree" |
| :CHEMBL304271 | ontos:isInstanceOf | :KinaseInhibitorLikeSpecies |
Free energy·Thermodynamics
Free Energy (G)-1832.452 Ha
Enthalpy (H)-1832.319 Ha
Entropy (S)112.4 cal/mol·K
ZPE0.342 Ha
Atom Allmin Charge (Mulliken)
N1-0.42
C20.18
O3-0.31
Cl4-0.08
F5-0.22