/2_electrons/1_H+/Mo2O2S8H A1

Title:	/2_electrons/1_H+/Mo2O2S8H A1
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/13536
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
/2_electrons/1_H+/Mo2O2S8H A1
Mo	-1.513158	0.201250	0.003478
Mo	1.426299	-0.022421	0.263063
S	0.091067	1.436912	-1.065487
S	-0.197835	-1.679219	0.785012
S	-2.525975	-1.040527	-1.517764
S	-2.991843	1.945070	0.199880
S	3.014758	0.915103	-1.337961
S	2.660227	-2.086954	0.190597
O	-1.876112	0.222190	2.042568
O	1.767903	0.795088	1.731315
S	4.866985	0.135898	-0.696302
S	4.523781	-1.870971	-0.886439
H	-1.300596	-0.490090	2.389605

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	-65.8952	eV
Kinetic Energy	80.3968	eV
Coulomb (Steric+OrbInt) Energy	-9.6839	eV
XC Energy	-77.0400	eV
Solvation	-14.7597	eV
Dispersion Energy	-0.3709	eV
Total Bonding Energy	-87.3529	eV

Fit Test

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


Sum-of-Fragments:	0.00000000167629
Orthogonalized Fragments:	0.00001951059678
SCF:	0.00006081958511

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
-54.67611438	26.48792834	4.63959625	20.19429653	-5.30468524	34.48181785

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.804434	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.422	34.411	65.453	144.287
	Internal Energy (kcal.mol-1):	0.889	0.889	28.231	30.009
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	52.330	58.292
	G (kJ.mol-1 // kcal.mol-1)				-8480.2 // -2026.8

Timing

Factor
Cpu	23222.51
System	1046.61
Elapsed	24774.86

Report data

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