/2_electrons/1_H+/Mo2O2S6H C

Title:	/2_electrons/1_H+/Mo2O2S6H C
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/13537
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
/2_electrons/1_H+/Mo2O2S6H C
Mo	-1.327776	0.018257	0.313259
Mo	1.319657	-0.033182	0.290856
S	0.035214	1.971379	0.551215
S	-0.043389	-1.937707	0.118499
S	-3.196262	-1.000814	-1.015970
S	-2.784379	1.050311	-1.277045
S	2.789296	0.938462	-1.325620
S	3.127199	-1.125143	-1.061925
O	-1.863013	0.218890	1.995046
O	1.889417	0.150006	1.963293
H	0.060320	2.251407	1.949350

MOLECULAR INFO

Charge:	-3
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	-58.1157	eV
Kinetic Energy	72.6349	eV
Coulomb (Steric+OrbInt) Energy	-7.2173	eV
XC Energy	-69.3578	eV
Solvation	-15.4138	eV
Dispersion Energy	-0.2813	eV
Total Bonding Energy	-77.7509	eV

Fit Test

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


Sum-of-Fragments:	0.00000000128004
Orthogonalized Fragments:	0.00001698318770
SCF:	0.00005019554477

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
-41.79885775	1.33445175	0.34039529	29.28656369	-4.96037838	12.51229407

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.615818	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.000	33.191	51.148	128.340
	Internal Energy (kcal.mol-1):	0.889	0.889	21.857	23.634
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	41.710	47.672
	G (kJ.mol-1 // kcal.mol-1)				-7560.6 // -1807

Timing

Factor
Cpu	2015.95
System	109.83
Elapsed	2149.09

Report data

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