Title: /1_electron/2_H+/Mo2O2S8H2 BA6
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13561
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)

MOLECULAR INFO

Charge: -1
Multiplicity: 2
Spin polarization: 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 -70.7683 eV
Kinetic Energy 76.2414 eV
Coulomb (Steric+OrbInt) Energy -20.2666 eV
XC Energy -65.4077 eV
Solvation -1.9850 eV
Dispersion Energy -0.3742 eV
Total Bonding Energy -82.5605 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000167657
Orthogonalized Fragments: 0.00002508708425
SCF: 0.00003261602021

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC spin density (spinA - spinB)

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.82380590 9.74818402 -13.86001456 9.89684288 -1.91592101 8.92696302

S**2

exact expectation value
Total S2 (S squared) 0.75000 0.75468

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.952338 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 44.428 34.699 61.523 140.650
Internal Energy (kcal.mol-1): 0.889 0.889 31.241 33.018
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 50.880 56.842
G (kJ.mol-1 // kcal.mol-1) -8000.7 // -1912.2

Timing

Factor
Cpu 5510.54
System 777.40
Elapsed 6324.70


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