/2_electrons/1_H+/Mo2O2S8H C

Title:	/2_electrons/1_H+/Mo2O2S8H C
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/13531
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 C
Mo	-1.178350	0.248849	0.060249
Mo	1.385625	-0.490437	1.206846
S	0.258433	1.878447	1.212120
S	-0.070435	-1.816969	0.022836
S	-1.907116	-0.099804	-2.187938
S	-1.604744	1.890718	-1.623067
S	2.598414	1.080033	-0.283121
S	3.093310	-1.969797	1.021809
O	-2.444309	0.057674	1.193046
O	1.013287	-0.505697	2.914664
S	3.858095	0.197624	-1.711215
S	2.819621	-0.979631	-3.043970
H	-0.351922	1.737997	2.421328

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	-65.7735	eV
Kinetic Energy	81.1780	eV
Coulomb (Steric+OrbInt) Energy	-10.6865	eV
XC Energy	-76.0220	eV
Solvation	-14.9557	eV
Dispersion Energy	-0.4360	eV
Total Bonding Energy	-86.6955	eV

Fit Test

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


Sum-of-Fragments:	0.00000000167632
Orthogonalized Fragments:	0.00001811868636
SCF:	0.00005060678012

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
-40.49636636	32.38583753	22.73108206	39.73657882	6.67252295	0.75978754

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.727317	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.422	34.434	62.818	141.675
	Internal Energy (kcal.mol-1):	0.889	0.889	26.152	27.930
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	50.534	56.495
	G (kJ.mol-1 // kcal.mol-1)				-8422.2 // -2013

Timing

Factor
Cpu	1983.83
System	82.89
Elapsed	2085.34

Report data

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