/0_electrons/2_H+/Mo2O2S6H2 BB1

Title:	/0_electrons/2_H+/Mo2O2S6H2 BB1
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/13615
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
/0_electrons/2_H+/Mo2O2S6H2 BB1
Mo	-1.375084	0.031027	0.374501
Mo	1.420584	-0.026776	0.319037
S	0.025195	1.826047	-0.005116
S	-0.058092	-1.808513	-0.050791
S	-3.264150	-1.010927	-0.988712
S	-3.151903	1.103547	-1.105954
S	3.132662	0.996955	-1.006424
S	3.060932	-1.093365	-1.059398
O	-1.839297	0.031817	2.006634
O	1.905009	-0.070161	1.954243
H	-2.575205	-1.281241	-2.127679
H	-2.400351	1.170786	-2.234733

MOLECULAR INFO

Charge:	0
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	-64.8202	eV
Kinetic Energy	62.8956	eV
Coulomb (Steric+OrbInt) Energy	-14.4477	eV
XC Energy	-51.3538	eV
Solvation	-2.3020	eV
Dispersion Energy	-0.2867	eV
Total Bonding Energy	-70.3148	eV

Fit Test

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


Sum-of-Fragments:	0.00000000128029
Orthogonalized Fragments:	0.00002111501955
SCF:	0.00005199603515

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
11.03828298	0.48196818	24.95119030	-4.34390793	-0.15456711	-6.69437505

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.901600	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.007	33.244	48.611	125.863
	Internal Energy (kcal.mol-1):	0.889	0.889	28.206	29.983
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	41.543	47.505
	G (kJ.mol-1 // kcal.mol-1)				-6813.4 // -1628.4

Timing

Factor
Cpu	2028.04
System	996.56
Elapsed	3033.36

Report data

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