Title: /0_electrons/1_H+/Mo2O2S8H A1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13627
Program: ADF 2017
Author: Bandeira, Nuno
Formula: HMo2O2S8
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: 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 -72.2369 eV
Kinetic Energy 73.6104 eV
Coulomb (Steric+OrbInt) Energy -14.3208 eV
XC Energy -64.6331 eV
Solvation -1.8491 eV
Dispersion Energy -0.3597 eV
Total Bonding Energy -79.7892 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000167651
Orthogonalized Fragments: 0.00002252517991
SCF: 0.00007058799571

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.23813076 6.98863778 -4.94302001 8.60166381 -3.28239076 17.63646695

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.805475 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 44.422 34.363 65.541 144.325
Internal Energy (kcal.mol-1): 0.889 0.889 28.255 30.033
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 52.409 58.370
G (kJ.mol-1 // kcal.mol-1) -7750.4 // -1852.4

Timing

Factor
Cpu 4881.81
System 982.51
Elapsed 5890.32


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