/2_electrons/2_H+/Mo2O2S6H2 BA1

Title:	/2_electrons/2_H+/Mo2O2S6H2 BA1
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/13520
Program:	ADF 2017
Author:	Bandeira, Nuno
Formula:	H2Mo2O2S6
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
/2_electrons/2_H+/Mo2O2S6H2 BA1
Mo	-1.468447	-0.114786	0.062360
Mo	1.372652	0.119054	0.300838
S	-0.127605	1.710490	-0.493836
S	0.042722	-1.707323	0.881266
S	-2.060427	-0.922145	-1.848710
S	-3.134999	1.633830	0.616955
S	2.922571	0.614574	-1.466246
S	3.056163	-1.315157	-0.649436
O	-2.706407	-0.852876	1.491603
O	1.908524	0.767907	1.797542
H	-2.314870	-1.666603	1.856397
H	-2.687064	2.744162	-0.018530

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	-60.1038	eV
Kinetic Energy	73.1956	eV
Coulomb (Steric+OrbInt) Energy	-19.9704	eV
XC Energy	-65.7570	eV
Solvation	-6.7705	eV
Dispersion Energy	-0.2928	eV
Total Bonding Energy	-79.6989	eV

Fit Test

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


Sum-of-Fragments:	0.00000000127998
Orthogonalized Fragments:	0.00002385177729
SCF:	0.00006542494490

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
-36.53536585	4.62776780	4.75880935	22.27724937	-7.21342272	14.25811648

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.945924	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.007	33.220	52.041	129.268
	Internal Energy (kcal.mol-1):	0.889	0.889	29.765	31.542
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	44.401	50.362
	G (kJ.mol-1 // kcal.mol-1)				-7716.6 // -1844.3

Timing

Factor
Cpu	6286.45
System	284.58
Elapsed	6652.77

Report data

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