Title: /0_electrons/1_H+/Mo2O2S6H A
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13630
Program: ADF 2017
Author: Bandeira, Nuno
Formula: HMo2O2S6
Calculation type: Geometry optimization Minimum (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 -62.1548 eV
Kinetic Energy 65.9850 eV
Coulomb (Steric+OrbInt) Energy -16.8517 eV
XC Energy -56.5080 eV
Solvation -1.8961 eV
Dispersion Energy -0.2617 eV
Total Bonding Energy -71.6872 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000127998
Orthogonalized Fragments: 0.00001702026939
SCF: 0.00005333852641

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 -20.24554657
quad-xy 4.99638312
quad-xz -6.01484831
quad-yy 10.25364970
quad-yz -4.61225500
quad-zz 9.99189687

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.717815 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 44.000 33.168 51.260 128.428
Internal Energy (kcal.mol-1): 0.889 0.889 24.230 26.008
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 41.946 47.908
G (kJ.mol-1 // kcal.mol-1) -6965.7 // -1664.8

Timing

Factor
Cpu 1995.41
System 920.11
Elapsed 2924.31


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