/0_electrons/2_H+/Mo2O2S8H2 BC1

Title:	/0_electrons/2_H+/Mo2O2S8H2 BC1
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/13601
Program:	ADF 2017
Author:	Bandeira, Nuno
Formula:	H2Mo2O2S8
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)

14
/0_electrons/2_H+/Mo2O2S8H2 BC1
Mo	-1.337760	0.155922	0.199348
Mo	1.486929	-0.185336	0.514323
S	0.274539	1.776577	0.019476
S	-0.206300	-1.954531	0.087911
S	-3.211576	-0.645203	-1.289025
S	-2.609305	1.325247	-1.400299
S	3.169922	1.419650	-0.112490
S	2.743338	-1.880134	-0.639569
O	-2.003992	0.262946	1.749815
O	1.632830	-0.367301	2.200617
S	4.940633	0.319791	0.111727
S	4.625006	-1.128397	-1.297925
H	-2.471612	-1.194803	-2.293997
H	-0.162996	-2.153649	-1.252794

MOLECULAR INFO

Charge:	0
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	-75.5196	eV
Kinetic Energy	71.4156	eV
Coulomb (Steric+OrbInt) Energy	-13.0517	eV
XC Energy	-59.8144	eV
Solvation	-1.3583	eV
Dispersion Energy	-0.3915	eV
Total Bonding Energy	-78.7199	eV

Fit Test

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


Sum-of-Fragments:	0.00000000167686
Orthogonalized Fragments:	0.00002586329381
SCF:	0.00006854673508

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
-7.34668400	10.14888730	14.68513315	5.31235668	6.60914379	2.03432732

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.997950	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.428	34.417	54.615	133.460
	Internal Energy (kcal.mol-1):	0.889	0.889	31.682	33.459
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	49.623	55.585
	G (kJ.mol-1 // kcal.mol-1)				-7619.3 // -1821.1

Timing

Factor
Cpu	3065.02
System	536.86
Elapsed	3616.88

Report data

Creative Commons License

This HTML file

Creative Commons License