Title: /1_electron/2_H+/Mo2O2S6H2 BB2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13571
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 : C(2)
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 -62.0678 eV
Kinetic Energy 69.3225 eV
Coulomb (Steric+OrbInt) Energy -20.0717 eV
XC Energy -59.0821 eV
Solvation -2.3933 eV
Dispersion Energy -0.2841 eV
Total Bonding Energy -74.5765 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000128026
Orthogonalized Fragments: 0.00001968436076
SCF: 0.00002375830967

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps, both Spins

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC spin density (spinA - spinB)

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.37685853 -16.03548927 0.00000000 8.08071716 0.00000000 -6.70385864

S**2

exact expectation value
Total S2 (S squared) 0.75000 0.75455

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.875897 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 44.007 31.959 52.333 128.300
Internal Energy (kcal.mol-1): 0.889 0.889 27.906 29.683
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 41.897 47.858
G (kJ.mol-1 // kcal.mol-1) -7228.9 // -1727.8

Timing

Factor
Cpu 4052.74
System 385.93
Elapsed 4492.74


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