Title: /0_electrons/2_H+/Mo2O2S6H2 BA2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13609
Program: ADF 2017
Author: Bandeira, Nuno
Formula: H2Mo2O2S6
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 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
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 -65.8831 eV
Kinetic Energy 63.7627 eV
Coulomb (Steric+OrbInt) Energy -15.3549 eV
XC Energy -52.5030 eV
Solvation -0.5818 eV
Dispersion Energy -0.2817 eV
Total Bonding Energy -70.8419 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000128021
Orthogonalized Fragments: 0.00002350402857
SCF: 0.00006536039480

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 1.82866317
quad-xy 12.11057074
quad-xz -18.06879638
quad-yy -1.10284487
quad-yz -8.80272663
quad-zz -0.72581830

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.951632 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 44.007 33.191 47.881 125.080
Internal Energy (kcal.mol-1): 0.889 0.889 29.332 31.110
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 41.841 47.803
G (kJ.mol-1 // kcal.mol-1) -6858.6 // -1639.2

Timing

Factor
Cpu 3120.12
System 541.40
Elapsed 3704.31


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