/2_electrons/2_H+/Mo2O2S6H2 BC2

Title:	/2_electrons/2_H+/Mo2O2S6H2 BC2
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/13521
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 BC2
Mo	-1.542481	0.181392	0.431225
Mo	1.324561	-0.065148	0.269424
S	-0.011992	1.883363	0.222289
S	-0.179210	-1.917310	0.837515
S	-1.261657	-0.709659	-2.028999
S	-3.405325	1.033446	-0.463657
S	2.651578	0.702834	-1.545539
S	2.601416	-1.372098	-1.286560
O	-1.842957	0.020426	2.141527
O	2.127882	0.065648	1.770254
H	-0.186706	-2.633973	-0.312913
H	-0.070848	-1.365472	-2.102926

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	-59.4120	eV
Kinetic Energy	72.7088	eV
Coulomb (Steric+OrbInt) Energy	-20.5834	eV
XC Energy	-64.2929	eV
Solvation	-6.9852	eV
Dispersion Energy	-0.3402	eV
Total Bonding Energy	-78.9051	eV

Fit Test

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


Sum-of-Fragments:	0.00000000128007
Orthogonalized Fragments:	0.00002508367124
SCF:	0.00006217641521

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
-31.17811185	10.74099357	-3.69509380	29.20677713	-0.17842023	1.97133471

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.876681	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.007	33.122	51.652	128.781
	Internal Energy (kcal.mol-1):	0.889	0.889	28.196	29.973
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	44.343	50.305
	G (kJ.mol-1 // kcal.mol-1)				-7645.9 // -1827.4

Timing

Factor
Cpu	3858.82
System	189.68
Elapsed	4095.16

Report data

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