/2_electrons/1_H+/Mo2O2S8H A2

Title:	/2_electrons/1_H+/Mo2O2S8H A2
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/13535
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
/2_electrons/1_H+/Mo2O2S8H A2
Mo	-1.390112	0.387487	0.453444
Mo	1.319065	-0.461319	0.187861
S	0.386979	1.548602	-0.523202
S	-0.492380	-1.643526	1.167159
S	-3.384236	-0.709651	-0.330930
S	-2.870043	1.070153	-1.317809
S	3.278644	1.066052	0.177038
S	1.718203	-1.662938	-1.567969
O	-1.710118	1.261840	1.896940
O	2.313134	-1.061529	1.823919
S	5.062525	0.013055	0.415753
S	5.511598	-1.045264	-1.305440
H	1.751950	-1.699992	2.302205

MOLECULAR INFO

Charge:	-3
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	-66.5037	eV
Kinetic Energy	81.3438	eV
Coulomb (Steric+OrbInt) Energy	-10.5423	eV
XC Energy	-77.2831	eV
Solvation	-14.2742	eV
Dispersion Energy	-0.3812	eV
Total Bonding Energy	-87.6406	eV

Fit Test

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


Sum-of-Fragments:	0.00000000167623
Orthogonalized Fragments:	0.00002253083264
SCF:	0.00006892833309

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
-125.72945335	25.05828891	26.26046623	63.12535814	-9.88373946	62.60409521

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.803906	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.422	34.529	62.268	141.219
	Internal Energy (kcal.mol-1):	0.889	0.889	27.792	29.570
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	50.249	56.211
	G (kJ.mol-1 // kcal.mol-1)				-8506 // -2033

Timing

Factor
Cpu	2026.92
System	94.18
Elapsed	2140.13

Report data

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