GENERAL INFO
| Title: | /DMSO/Opt-freq OCN |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320771 |
| Program: | AMS 2023.104 |
| Author: | Zlatar, Matija |
| Formula: | CNO |
| Calculation type: | Geometry optimization Frequencies (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | C(LIN) |
| 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: | 204.89212752 | |
| COSMO surface volume: | 254.38088836 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -19.699294 | eV |
| Kinetic Energy | 24.552805 | eV |
| Coulomb (Steric+OrbInt) Energy | -1.828994 | eV |
| XC Energy | -27.620994 | eV |
| Solvation | -3.002914 | eV |
| Dispersion Energy | -0.049823 | eV |
| Total Bonding Energy | -27.649223 | eV |
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 |
|---|---|---|---|
| 0.00000000 | 0.00000000 | 0.85631008 | 0.856310 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 4.37692720 | 0.00000000 | 0.00000000 | 4.37692720 | 0.00000000 | -8.75385439 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.279628 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 37.129744 | 14.501747 | 0.934989 | 52.572755 |
| Internal Energy (kcal.mol-1): | 0.888729 | 0.592488 | 6.658969 | 8.140180 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.980671 | 1.989205 | 2.265310 | 7.235186 | |
| G (kJ.mol-1 // kcal.mol-1) | -2696.8 // -644.5 |
Timing
| Factor | |
|---|---|
| Cpu | 9.16513600 |
| System | 0.74426300 |
| Elapsed | 10.07626104 |
Input file
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