/2_electrons/2_H+/Mo2O2S6H2 BB1

Title:	/2_electrons/2_H+/Mo2O2S6H2 BB1
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/13524
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 BB1
Mo	-1.460705	0.025610	0.239749
Mo	1.395539	-0.025635	0.310118
S	0.032801	1.808286	-0.109561
S	-0.027873	-1.806332	-0.123552
S	-3.119764	-1.441049	-0.865111
S	-3.075480	1.561332	-0.836090
S	3.182459	0.991377	-0.951372
S	3.163122	-1.106796	-0.934690
O	-1.877351	0.021477	1.897076
O	1.803200	-0.033106	1.973786
H	-2.551328	-2.669164	-0.781980
H	-2.463448	2.768191	-0.748340

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	-60.3339	eV
Kinetic Energy	74.7415	eV
Coulomb (Steric+OrbInt) Energy	-22.3803	eV
XC Energy	-65.2903	eV
Solvation	-6.6628	eV
Dispersion Energy	-0.2746	eV
Total Bonding Energy	-80.2005	eV

Fit Test

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


Sum-of-Fragments:	0.00000000128008
Orthogonalized Fragments:	0.00002165713218
SCF:	0.00005527454088

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
-41.26738765	1.35401108	-2.65254809	25.90823618	0.00573106	15.35915148

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.875212	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.007	33.291	52.674	129.972
	Internal Energy (kcal.mol-1):	0.889	0.889	28.261	30.038
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	44.558	50.519
	G (kJ.mol-1 // kcal.mol-1)				-7772.1 // -1857.6

Timing

Factor
Cpu	1687.44
System	341.52
Elapsed	2036.51

Report data

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