/0_electrons/1_H+/Mo2O2S6H B

Title:	/0_electrons/1_H+/Mo2O2S6H B
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/13629
Program:	ADF 2017
Author:	Bandeira, Nuno
Formula:	HMo2O2S6
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)

11
/0_electrons/1_H+/Mo2O2S6H B
Mo	-1.394236	0.055343	0.362070
Mo	1.420712	-0.031087	0.317078
S	0.049846	1.857414	0.099555
S	-0.082170	-1.784142	-0.116580
S	-3.416559	-1.009611	-0.802749
S	-2.884048	0.949934	-1.247418
S	3.136626	1.037847	-0.977865
S	3.053031	-1.050916	-1.122912
O	-1.946086	0.048675	1.983025
O	1.916022	-0.157760	1.947858
H	-2.762816	-1.682562	-1.790067

MOLECULAR INFO

Charge:	-1
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	-62.2536	eV
Kinetic Energy	66.9409	eV
Coulomb (Steric+OrbInt) Energy	-18.1585	eV
XC Energy	-56.0359	eV
Solvation	-2.3426	eV
Dispersion Energy	-0.2667	eV
Total Bonding Energy	-72.1163	eV

Fit Test

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


Sum-of-Fragments:	0.00000000128008
Orthogonalized Fragments:	0.00001872453377
SCF:	0.00005139035078

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
-8.03744287	8.64067729	12.53088659	8.66920890	4.08517579	-0.63176603

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.692614	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.000	33.202	49.108	126.311
	Internal Energy (kcal.mol-1):	0.889	0.889	23.364	25.141
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	40.657	46.619
	G (kJ.mol-1 // kcal.mol-1)				-7008.1 // -1675

Timing

Factor
Cpu	1825.50
System	1049.06
Elapsed	2883.17

Report data

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