Title: /1_electron/0_H+ Mo2O2S6(3-)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13588
Program: ADF 2017
Author: Bandeira, Nuno
Formula: Mo2O2S6
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: -3
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 -54.2735 eV
Kinetic Energy 70.7890 eV
Coulomb (Steric+OrbInt) Energy -11.2449 eV
XC Energy -65.1896 eV
Solvation -15.3332 eV
Dispersion Energy -0.2420 eV
Total Bonding Energy -75.4943 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000127966
Orthogonalized Fragments: 0.00002016002147
SCF: 0.00002825076477

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
-39.97969054 34.66825874 -10.35647780 9.04864555 5.32618230 30.93104499

S**2

exact expectation value
Total S2 (S squared) 0.75000 0.75289

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.435016 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 43.993 33.220 49.019 126.232
Internal Energy (kcal.mol-1): 0.889 0.889 17.395 19.172
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 39.435 45.396
G (kJ.mol-1 // kcal.mol-1) -7358.9 // -1758.8

Timing

Factor
Cpu 1600.32
System 73.91
Elapsed 1689.86


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