GENERAL INFO
| Title: | /Organic_path_b TSb |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/6182 |
| Program: | ADF 2013 |
| Author: | Bandeira, Nuno |
| Formula: | C5H4N3O4 |
| Calculation type: | Transition state (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
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 1.93000 | Å |
| Minimum Radius for new sphere (RMINSOLV) | 0.50000 | Å |
| Overlapping Factor (OFAC) | 0.80000 | |
| 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-10 | |
| Geometry-dependent empirical factor | 0.00000 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.33 |
| System | 0.22 |
| Elapsed | 0.70 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.43 |
| System | 0.19 |
| Elapsed | 0.75 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.43 |
| System | 0.19 |
| Elapsed | 0.79 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.41 |
| System | 0.20 |
| Elapsed | 0.73 |
Input file
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -96.4180 | eV |
| Kinetic Energy | 77.3215 | eV |
| Coulomb (Steric+OrbInt) Energy | 19.9201 | eV |
| XC Energy | -107.3948 | eV |
| Solvation | -2.9801 | eV |
| Total Bonding Energy | -109.5513 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00001166058573 |
| Orthogonalized Fragments: | 0.00102370277392 |
| SCF: | 0.00034918199565 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Quadrupole Moment (Buckingham convention)
| quad-xx | 16.71705694 |
| quad-xy | -5.09609600 |
| quad-xz | 44.25793096 |
| quad-yy | 25.03838749 |
| quad-yz | 33.12755031 |
| quad-zz | -41.75544443 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 2.522836 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 41.300 | 31.063 | 38.533 | 110.896 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 63.616 | 65.394 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 33.175 | 39.137 | |
| G (kJ.mol-1 // kcal.mol-1) | -10432.3 // -2493.4 |
Timing
| Factor | |
|---|---|
| Cpu | 1161.02 |
| System | 24.97 |
| Elapsed | 1199.73 |
Input file
Report data
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