GENERAL INFO
| Title: | zn_l_h2o |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/342817 |
| Program: | AMS 2024.101 |
| Author: | Zlatar, Matija |
| Formula: | C6H9N4OS2Zn |
| Calculation type: | Geometry optimization Frequencies (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | 1 |
| Multiplicity: | 1 |
Solvation input
| Solvent name: | DMSO | |
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 3.04000 | Å |
| Dielectric Constant (EPSL) | 46.70000 | |
| 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 | |
| COSMO surface area: | 827.43187590 | |
| COSMO surface volume: | 1554.90325930 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -121.712440 | eV |
| Kinetic Energy | 119.910192 | eV |
| Coulomb (Steric+OrbInt) Energy | -6.385906 | eV |
| XC Energy | -118.783994 | eV |
| Solvation | -2.436291 | eV |
| Dispersion Energy | -1.221252 | eV |
| Total Bonding Energy | -130.629703 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000009497216 |
| Orthogonalized Fragments: | 0.00145172779612 |
| SCF: | 0.00221023349340 |
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.59811033 | 1.15602667 | 4.86196655 | 4.997511 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -38.31995103 | 7.69927074 | 13.38041451 | 2.97914368 | 18.01724693 | 35.34080736 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 4.198355 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 42.796155 | 32.774827 | 62.023050 | 137.594032 |
| Internal Energy (kcal.mol-1): | 0.888729 | 0.888729 | 105.894788 | 107.672246 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.980671 | 2.980671 | 54.097603 | 60.058945 | |
| G (kJ.mol-1 // kcal.mol-1) | -12322.5 // -2945.2 |
Timing
| Factor | |
|---|---|
| Cpu | 821.11734700 |
| System | 10.02021100 |
| Elapsed | 838.22700286 |
Input file
Report data
This HTML file
