/2_electrons/0_H+ Mo2O2S6(4-)

Title:	/2_electrons/0_H+ Mo2O2S6(4-)
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/13542
Program:	ADF 2017
Author:	Bandeira, Nuno
Formula:	Mo2O2S6
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)

10
/2_electrons/0_H+ Mo2O2S6(4-)
Mo	-1.246470	0.646350	0.312119
Mo	1.328217	-0.688118	0.215523
S	0.820504	1.590575	-0.188001
S	-0.834720	-1.591279	-0.164850
S	-3.347357	0.535078	-0.912599
S	-2.364360	2.395191	-0.955089
S	3.485582	0.046627	-0.713987
S	1.947179	-2.824763	-0.828986
O	-1.571083	0.836398	1.992171
O	1.656725	-0.883425	1.900530

MOLECULAR INFO

Charge:	-4
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	-52.3047	eV
Kinetic Energy	72.3642	eV
Coulomb (Steric+OrbInt) Energy	0.9295	eV
XC Energy	-71.2457	eV
Solvation	-28.2112	eV
Dispersion Energy	-0.2435	eV
Total Bonding Energy	-78.7113	eV

Fit Test

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


Sum-of-Fragments:	0.00000000127959
Orthogonalized Fragments:	0.00001986011455
SCF:	0.00005408674402

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
-61.07264142	45.07810382	17.55082327	6.16204035	-10.25881191	54.91060106

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.423529	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	43.993	31.906	44.892	120.791
	Internal Energy (kcal.mol-1):	0.889	0.889	16.700	18.477
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	37.686	43.647
	G (kJ.mol-1 // kcal.mol-1)				-7665.4 // -1832.1

Timing

Factor
Cpu	3459.56
System	501.22
Elapsed	3980.99

Report data

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