Formula | F4O6N8S14H90C100 |
Reduced formula | F2O3N4S7H45C50 |
Stoichiometry | A2B3C4D7E45F50 |
Number of species | 6 |
Number of atoms | 222 |
Unique ID | 4 |
Packing density | 0.028 |
Dipole moment [Debye] | 12.926 |
HOMO-LUMO gap (B3LYP) [eV] | 2.569 |
HOMO (B3LYP) [eV] | -5.166 |
LUMO (B3LYP) [eV] | -2.597 |
Unit | Dimer |
GS Energy [eV] | -291980.774 |