/0_electrons/1_H+/Mo2O2S8H A1

Title:	/0_electrons/1_H+/Mo2O2S8H A1
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/13627
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 A1
Mo	-1.305062	0.080153	0.196892
Mo	1.515795	-0.071776	0.383368
S	0.175294	1.704656	-0.436967
S	-0.101189	-1.841916	0.261708
S	-3.027084	-1.036897	-0.940910
S	-2.950849	1.031601	-1.227615
S	3.145815	1.337021	-0.736649
S	2.724858	-1.997095	-0.412210
O	-1.799204	0.454561	1.952950
O	1.828578	0.170499	2.043120
S	4.951007	0.345255	-0.328738
S	4.611646	-1.443792	-1.262762
H	-1.824104	-0.270940	2.609378

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	-72.2369	eV
Kinetic Energy	73.6104	eV
Coulomb (Steric+OrbInt) Energy	-14.3208	eV
XC Energy	-64.6331	eV
Solvation	-1.8491	eV
Dispersion Energy	-0.3597	eV
Total Bonding Energy	-79.7892	eV

Fit Test

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


Sum-of-Fragments:	0.00000000167651
Orthogonalized Fragments:	0.00002252517991
SCF:	0.00007058799571

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
-26.23813076	6.98863778	-4.94302001	8.60166381	-3.28239076	17.63646695

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.805475	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.422	34.363	65.541	144.325
	Internal Energy (kcal.mol-1):	0.889	0.889	28.255	30.033
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	52.409	58.370
	G (kJ.mol-1 // kcal.mol-1)				-7750.4 // -1852.4

Timing

Factor
Cpu	4881.81
System	982.51
Elapsed	5890.32

Report data

Creative Commons License

This HTML file

Creative Commons License