GENERAL INFO
| Title: | zn_l2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/342820 |
| Program: | AMS 2024.101 |
| Author: | Zlatar, Matija |
| Formula: | C12H14N8S4Zn |
| 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: | 1236.85725636 | |
| COSMO surface volume: | 2747.73303215 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -221.082905 | eV |
| Kinetic Energy | 223.217144 | eV |
| Coulomb (Steric+OrbInt) Energy | -15.021156 | eV |
| XC Energy | -223.596362 | eV |
| Solvation | -1.008482 | eV |
| Dispersion Energy | -2.771819 | eV |
| Total Bonding Energy | -240.263586 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000011796173 |
| Orthogonalized Fragments: | 0.00184641386584 |
| SCF: | 0.00319095991599 |
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 |
|---|---|---|---|
| -2.55123667 | -0.16695337 | -2.57804695 | 2.583447 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 56.25631959 | 0.54454026 | -84.11261612 | 55.12189202 | -16.64609156 | -111.37821160 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 7.084388 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 44.277078 | 35.736672 | 96.329000 | 176.342750 |
| Internal Energy (kcal.mol-1): | 0.888729 | 0.888729 | 177.963551 | 179.741009 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.980671 | 2.980671 | 90.286082 | 96.247424 | |
| G (kJ.mol-1 // kcal.mol-1) | -22647.4 // -5412.9 |
Timing
| Factor | |
|---|---|
| Cpu | 4153.63899000 |
| System | 30.32822600 |
| Elapsed | 4206.50588512 |
Input file
Report data
This HTML file
