/2_electrons/2_H+/Mo2O2S6H2 BB3

Title:	/2_electrons/2_H+/Mo2O2S6H2 BB3
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/13522
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 :	C(S)
Temperature	298.150000 K
Pressure	1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

12
/2_electrons/2_H+/Mo2O2S6H2 BB3
Mo	-0.133492	-0.195771	1.797291
Mo	-0.133492	-0.195771	-1.797291
S	1.335454	0.587303	0.000000
S	-1.638750	0.288775	0.000000
S	-1.341596	0.651294	3.409015
S	1.867519	0.461780	3.067894
S	1.867519	0.461780	-3.067894
S	-1.341596	0.651294	-3.409015
O	-0.109921	-1.917227	1.886005
O	-0.109921	-1.917227	-1.886005
H	2.839197	0.238842	2.147432
H	2.839197	0.238842	-2.147432

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	-55.8846	eV
Kinetic Energy	72.6418	eV
Coulomb (Steric+OrbInt) Energy	-26.7441	eV
XC Energy	-62.2344	eV
Solvation	-6.5551	eV
Dispersion Energy	-0.2647	eV
Total Bonding Energy	-79.0411	eV

Fit Test

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


Sum-of-Fragments:	0.00000000127983
Orthogonalized Fragments:	0.00001933979361
SCF:	0.00004048000666

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
22.75517079	-2.41166672	-0.00000000	17.68635627	0.00000000	-40.44152706

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.846966	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.007	33.575	56.941	134.523
	Internal Energy (kcal.mol-1):	0.889	0.889	27.969	29.747
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	45.224	51.185
	G (kJ.mol-1 // kcal.mol-1)				-7667.2 // -1832.5

Timing

Factor
Cpu	2628.31
System	324.99
Elapsed	2966.76

Report data

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