GENERAL INFO
| Title: | /Water/Opt-freq Azide |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320808 |
| Program: | AMS 2023.104 |
| Author: | Zlatar, Matija |
| Formula: | N3 |
| Calculation type: | Geometry optimization Frequencies (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | D(LIN) |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | -1 |
| Multiplicity: | 1 |
Solvation input
| Solvent name: | Water | |
| 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 | |
| COSMO surface area: | 203.12050723 | |
| COSMO surface volume: | 248.15788702 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -22.004247 | eV |
| Kinetic Energy | 23.357044 | eV |
| Coulomb (Steric+OrbInt) Energy | 2.171032 | eV |
| XC Energy | -27.219164 | eV |
| Solvation | -2.952654 | eV |
| Dispersion Energy | -0.049914 | eV |
| Total Bonding Energy | -26.697892 | 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 | 0.00000000 | 0.000000 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 4.33553964 | -0.00000000 | -0.00000000 | 4.33553964 | 0.00000000 | -8.67107929 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 0.278994 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 37.129744 | 12.920423 | 0.834588 | 50.891029 |
| Internal Energy (kcal.mol-1): | 0.888729 | 0.592488 | 6.623351 | 8.104563 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.980671 | 1.989205 | 2.108432 | 7.078308 | |
| G (kJ.mol-1 // kcal.mol-1) | -2603.1 // -622.1 |
Timing
| Factor | |
|---|---|
| Cpu | 7.14965500 |
| System | 0.52753100 |
| Elapsed | 8.09892082 |
Input file
Report data
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