/0_electrons/1_H+/Mo2O2S8H A2

Title:	/0_electrons/1_H+/Mo2O2S8H A2
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/13622
Program:	ADF 2017
Author:	Bandeira, Nuno
Formula:	HMo2O2S8
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( PBEc PBEx )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM
Temperature	298.150000 K
Pressure	1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

13
/0_electrons/1_H+/Mo2O2S8H A2
Mo	-1.330020	0.145603	0.162759
Mo	1.471715	-0.085241	0.409923
S	0.295934	1.675325	-0.517830
S	-0.108551	-1.808835	0.505928
S	-2.992638	-1.104435	-1.013043
S	-2.770976	0.884528	-1.607296
S	3.224781	1.312626	-0.465794
S	2.545613	-1.936710	-0.567731
O	-1.937497	0.663654	1.672051
O	1.835745	0.194698	2.233188
S	4.937823	0.155004	-0.111406
S	4.477040	-1.432621	-1.322781
H	1.560940	-0.495778	2.867424

MOLECULAR INFO

Charge:	-1
Multiplicity:	1

Solvation input

Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	1.93000	Å
Dielectric Constant (EPSL)	78.39000
COSMO equation is solved iteratively-	conjugate-gradient
Maximun of Iterations for Charges (NCIX)	1000
Criterion for Charge convergence (CCNV)	1.0E-08
Geometry-dependent empirical factor	0.00000

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-72.3693	eV
Kinetic Energy	73.8379	eV
Coulomb (Steric+OrbInt) Energy	-14.4146	eV
XC Energy	-64.7435	eV
Solvation	-1.7362	eV
Dispersion Energy	-0.3626	eV
Total Bonding Energy	-79.7883	eV

Fit Test

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


Sum-of-Fragments:	0.00000000167653
Orthogonalized Fragments:	0.00002013008588
SCF:	0.00006428011475

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
-24.47118846	0.38392533	4.12407331	8.79664965	-5.06403561	15.67453881

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.792051	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.422	34.345	61.760	140.528
	Internal Energy (kcal.mol-1):	0.889	0.889	27.581	29.359
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	50.706	56.667
	G (kJ.mol-1 // kcal.mol-1)				-7748.4 // -1851.9

Timing

Factor
Cpu	3076.77
System	556.43
Elapsed	3648.58

Report data

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