/0_electrons/1_H+/Mo2O2S8H B3

Title:	/0_electrons/1_H+/Mo2O2S8H B3
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/13625
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
/0_electrons/1_H+/Mo2O2S8H B3
Mo	-1.355707	0.101627	0.181418
Mo	1.480550	-0.064131	0.409297
S	0.196124	1.710123	-0.471405
S	-0.107818	-1.843865	0.316409
S	-3.117735	-1.066176	-0.958702
S	-2.907336	0.961028	-1.440713
S	3.151112	1.350495	-0.665160
S	2.724007	-2.005832	-0.328866
O	-1.895944	0.509013	1.751295
O	1.770085	0.204406	2.068297
S	4.880920	0.263007	-0.184069
S	4.615858	-1.563275	-1.176392
H	5.754893	0.797715	-1.087449

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	-72.1252	eV
Kinetic Energy	73.8328	eV
Coulomb (Steric+OrbInt) Energy	-14.2808	eV
XC Energy	-63.8079	eV
Solvation	-2.8086	eV
Dispersion Energy	-0.3580	eV
Total Bonding Energy	-79.5477	eV

Fit Test

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


Sum-of-Fragments:	0.00000000167666
Orthogonalized Fragments:	0.00002158974885
SCF:	0.00006385843184

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
30.56743654	10.56318892	-14.47527216	-13.88426416	-1.29872576	-16.68317238

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.767156	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.422	34.390	59.486	138.298
	Internal Energy (kcal.mol-1):	0.889	0.889	26.671	28.448
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	49.350	55.311
	G (kJ.mol-1 // kcal.mol-1)				-7726.2 // -1846.6

Timing

Factor
Cpu	2991.22
System	545.73
Elapsed	3552.06

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