Experimental and calculated energies of molecular orbitals for C₂₁H₁₆ON₄S and associated electronic transitions.

Experimental λmax (nm eV−1)	f	MO contribution	Calculated λmax (nm eV−1)
256/4.84	1.60	HOMO → LUMO	346/3.58
256/4.84	1.80	HOMO → LUMO+1	281/4.39
216/5.74	1.80	HOMO → LUMO+2	255/4.85
256/4.84	1.60	HOMO−1 → LUMO	304/4.06
216/5.74	1.80	HOMO−1 → LUMO+1	254/4.88
216/5.74	1.80	HOMO−1 → LUMO+2	232/5.33