/ExcitedState/6S_State 6S_State

Title:	/ExcitedState/6S_State 6S_State
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/10130
Program:	ADF 2016
Author:	Petrus, Enric
Formula:	H4N2O10U
Calculation type:	Geometry optimization (Phase gas)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

ATOM INFO

Atomic coordinates [Å]

17
/ExcitedState/6S_State 6S_State
U	-0.019425	0.418674	0.198358
O	0.663568	1.382047	2.411256
H	-2.975975	-0.126685	-0.107342
O	-1.235576	0.314326	2.389310
N	0.325768	-0.142425	-2.877277
N	-0.374655	0.991832	3.094298
O	-0.526588	1.237760	4.277793
O	0.840485	-1.128147	0.544112
O	-0.861245	1.949121	-0.251516
O	0.467132	-0.370444	-4.210174
H	2.929163	0.955844	0.468777
O	-0.733678	-0.499310	-2.314083
O	1.259736	0.416962	-2.259905
O	2.242867	1.613145	0.236097
H	2.225178	2.224311	1.001764
O	-2.290548	-0.772971	0.155896
H	-2.502696	-0.984417	1.089082

MOLECULAR INFO

Charge:

JOB | SCF Converged

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)


Sum-of-Fragments:	0.00000786335938
Orthogonalized Fragments:	0.00332381789549
SCF:	0.00350186756791

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
27.23699902	6.90688179	5.89555909	3.66500992	-3.36651999	-30.90200894

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