GENERAL INFO
| Title: | /1_electron/2_H+/Mo2O2S6H2 BC2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/13568 |
| 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 : | NOSYM |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
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 | Å |
| 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 | -63.0249 | eV |
| Kinetic Energy | 68.2218 | eV |
| Coulomb (Steric+OrbInt) Energy | -17.3411 | eV |
| XC Energy | -59.0397 | eV |
| Solvation | -2.6189 | eV |
| Dispersion Energy | -0.3001 | eV |
| Total Bonding Energy | -74.1029 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000128029 |
| Orthogonalized Fragments: | 0.00002458923125 |
| SCF: | 0.00003268840073 |
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 |
|---|---|---|---|---|---|
| -15.15424738 | 6.56268250 | 13.64324980 | 13.82396225 | 9.14429298 | 1.33028513 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.75000 | 0.75250 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.885327 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 44.007 | 33.231 | 47.534 | 124.772 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 27.803 | 29.580 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 41.707 | 47.669 | |
| G (kJ.mol-1 // kcal.mol-1) | -7179.2 // -1715.9 |
Timing
| Factor | |
|---|---|
| Cpu | 2742.02 |
| System | 1039.61 |
| Elapsed | 3796.37 |
Report data
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