/2_electrons/1_H+/Mo2O2S8H B2

Title:	/2_electrons/1_H+/Mo2O2S8H B2
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/13533
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 B2
Mo	-1.462293	0.372905	0.212718
Mo	0.974457	-0.800564	1.117853
S	0.740709	0.870206	-0.453896
S	-1.159779	-1.624481	1.426064
S	-3.393546	-0.533700	-0.904772
S	-2.293006	0.888776	-1.986133
S	4.598708	0.907597	0.415218
S	2.222342	-2.405588	0.252081
O	-1.926457	1.579660	1.336071
O	1.580497	-0.156648	2.610490
S	5.334055	-0.032944	-1.308638
S	4.827915	1.037241	-3.008087
H	5.595840	1.814273	0.618688

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	-65.2920	eV
Kinetic Energy	83.1978	eV
Coulomb (Steric+OrbInt) Energy	-15.5962	eV
XC Energy	-75.6926	eV
Solvation	-13.9372	eV
Dispersion Energy	-0.3431	eV
Total Bonding Energy	-87.6633	eV

Fit Test

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


Sum-of-Fragments:	0.00000000167616
Orthogonalized Fragments:	0.00002059057826
SCF:	0.00005649781300

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
-82.79725588	1.06830259	54.02080071	59.12242521	15.99724141	23.67483066

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.710171	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.422	35.210	61.759	141.391
	Internal Energy (kcal.mol-1):	0.889	0.889	25.082	26.860
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	46.478	52.440
	G (kJ.mol-1 // kcal.mol-1)				-8519.7 // -2036.3

Timing

Factor
Cpu	2504.25
System	481.60
Elapsed	2998.15

Report data

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