/0_electrons/1_H+/Mo2O2S6H C

Title:	/0_electrons/1_H+/Mo2O2S6H C
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/13628
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 C
Mo	-1.430127	0.019678	0.355261
Mo	1.422985	-0.035222	0.332414
S	0.033179	1.964193	0.282146
S	-0.041429	-1.824615	0.025048
S	-3.072964	-1.000022	-1.042276
S	-2.941118	1.080230	-1.148099
S	2.948554	0.958031	-1.198500
S	3.004973	-1.124937	-1.079398
O	-1.939729	0.061237	1.982186
O	1.955849	-0.005921	1.952285
H	0.017180	2.326826	-1.023371

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	-62.0019	eV
Kinetic Energy	66.7273	eV
Coulomb (Steric+OrbInt) Energy	-18.4556	eV
XC Energy	-55.8910	eV
Solvation	-1.8878	eV
Dispersion Energy	-0.2758	eV
Total Bonding Energy	-71.7849	eV

Fit Test

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


Sum-of-Fragments:	0.00000000128009
Orthogonalized Fragments:	0.00001863819650
SCF:	0.00005191580550

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
-24.07276771	0.79804356	0.14297264	20.48395358	-3.45275952	3.58881413

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.680959	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.000	33.196	48.517	125.714
	Internal Energy (kcal.mol-1):	0.889	0.889	23.156	24.933
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	41.222	47.183
	G (kJ.mol-1 // kcal.mol-1)				-6976.2 // -1667.4

Timing

Factor
Cpu	2099.63
System	1024.56
Elapsed	3138.09

Report data

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