/2_electrons/0_H+ Mo2O2S8(4-)

Title:	/2_electrons/0_H+ Mo2O2S8(4-)
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/13541
Program:	ADF 2017
Author:	Bandeira, Nuno
Formula:	Mo2O2S8
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
/2_electrons/0_H+ Mo2O2S8(4-)
Mo	-1.332058	0.116986	0.170591
Mo	1.502279	-0.088529	0.393534
S	0.259754	1.555433	-0.751317
S	-0.165341	-1.852169	0.517648
S	-3.202587	-1.122505	-0.747622
S	-2.896485	0.796598	-1.543312
S	3.266643	1.341466	-0.458705
S	2.476822	-2.015719	-0.674824
O	-1.808873	0.763607	1.690235
O	1.844632	0.181211	2.076143
S	5.104706	0.963273	0.459235
S	4.353124	-1.983227	-1.616905

MOLECULAR INFO

Charge:	-4
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	-62.7328	eV
Kinetic Energy	81.6216	eV
Coulomb (Steric+OrbInt) Energy	0.0814	eV
XC Energy	-80.0123	eV
Solvation	-25.8683	eV
Dispersion Energy	-0.3711	eV
Total Bonding Energy	-87.2816	eV

Fit Test

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


Sum-of-Fragments:	0.00000000167607
Orthogonalized Fragments:	0.00001932086254
SCF:	0.00005611954026

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
-150.68074679	15.98953946	16.69762427	67.87952590	-18.82048033	82.80122088

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.506889	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.416	34.546	60.574	139.536
	Internal Energy (kcal.mol-1):	0.889	0.889	20.757	22.535
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	48.107	54.068
	G (kJ.mol-1 // kcal.mol-1)				-8498.7 // -2031.2

Timing

Factor
Cpu	4544.83
System	1720.83
Elapsed	6292.26

Report data

Creative Commons License

This HTML file

Creative Commons License