Title: /0_electrons/1_H+/Mo2O2S8H B2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13624
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)

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
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 -72.0560 eV
Kinetic Energy 74.3154 eV
Coulomb (Steric+OrbInt) Energy -15.7022 eV
XC Energy -63.9510 eV
Solvation -2.1965 eV
Dispersion Energy -0.3776 eV
Total Bonding Energy -79.9679 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000167662
Orthogonalized Fragments: 0.00002344995722
SCF: 0.00006715989099

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Quadrupole Moment (Buckingham convention)

quad-xx -2.70815586
quad-xy 15.55175634
quad-xz -8.93679690
quad-yy 4.47916872
quad-yz -2.44141021
quad-zz -1.77101285

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.771814 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 44.422 34.420 64.569 143.410
Internal Energy (kcal.mol-1): 0.889 0.889 27.299 29.076
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 51.393 57.355
G (kJ.mol-1 // kcal.mol-1) -7770.5 // -1857.2

Timing

Factor
Cpu 2854.90
System 519.50
Elapsed 3389.78


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