GENERAL INFO
| Title: | zn_l_ncs_dmso |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/342816 |
| Program: | AMS 2024.101 |
| Author: | Zlatar, Matija |
| Formula: | C9H13N5OS4Zn |
| 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: | 0 |
| 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: | 1128.83323189 | |
| COSMO surface volume: | 2381.73964188 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -167.695660 | eV |
| Kinetic Energy | 178.546257 | eV |
| Coulomb (Steric+OrbInt) Energy | -21.570387 | eV |
| XC Energy | -177.731950 | eV |
| Solvation | -1.393196 | eV |
| Dispersion Energy | -2.072960 | eV |
| Total Bonding Energy | -191.917891 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000011789545 |
| Orthogonalized Fragments: | 0.00180736830004 |
| SCF: | 0.00289027639608 |
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 |
|---|---|---|---|
| 6.29116640 | -3.69468467 | -0.36244552 | 3.712420 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -24.34265455 | 42.15188922 | 18.13246420 | -12.48513032 | -17.68099526 | 36.82778487 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 5.928158 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 43.844096 | 35.159363 | 87.161085 | 166.158269 |
| Internal Energy (kcal.mol-1): | 0.888729 | 0.888729 | 149.551591 | 151.329050 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.980671 | 2.980671 | 76.292618 | 82.260235 | |
| G (kJ.mol-1 // kcal.mol-1) | -18088.9 // -4323.3 |
Timing
| Factor | |
|---|---|
| Cpu | 2965.78447300 |
| System | 29.97620600 |
| Elapsed | 3016.88220406 |
Input file
Report data
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