/0_electrons/0_H+ Mo2O2S8(2-)

Title:	/0_electrons/0_H+ Mo2O2S8(2-)
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/13631
Program:	ADF 2017
Author:	Bandeira, Nuno
Formula:	Mo2O2S8
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)

12
/0_electrons/0_H+ Mo2O2S8(2-)
Mo	-1.363498	0.098772	0.184221
Mo	1.476661	-0.093554	0.403879
S	0.201607	1.693942	-0.467412
S	-0.136842	-1.862010	0.268006
S	-3.154199	-1.038117	-0.959654
S	-2.923479	0.994575	-1.420094
S	3.172775	1.314453	-0.654957
S	2.709005	-2.026284	-0.363084
O	-1.890253	0.490950	1.765639
O	1.753587	0.157844	2.073081
S	4.952599	0.303706	-0.184266
S	4.636152	-1.477856	-1.143950

MOLECULAR INFO

Charge:	-2
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	-68.5573	eV
Kinetic Energy	76.2381	eV
Coulomb (Steric+OrbInt) Energy	-13.8586	eV
XC Energy	-68.0873	eV
Solvation	-6.3265	eV
Dispersion Energy	-0.3431	eV
Total Bonding Energy	-80.9348	eV

Fit Test

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


Sum-of-Fragments:	0.00000000167638
Orthogonalized Fragments:	0.00001955008070
SCF:	0.00006117826344

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
-38.41888368	5.93953689	-0.65146280	18.74696306	-0.46030746	19.67192062

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.544154	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.416	34.379	60.471	139.265
	Internal Energy (kcal.mol-1):	0.889	0.889	21.677	23.454
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	49.286	55.247
	G (kJ.mol-1 // kcal.mol-1)				-7882.1 // -1883.9

Timing

Factor
Cpu	1895.66
System	384.44
Elapsed	2289.83

Report data

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