Title: | /Path_a N3CH2COOH |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/6160 |
Program: | ADF 2013 |
Author: | Bandeira, Nuno |
Formula: | C2H3N3O2 |
Calculation type: | Geometry optimization (Solvation) |
Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Temperature | 298.150000 K |
Pressure | 1.000000 atm |
Charge: | 0 |
Multiplicity: | 1 |
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 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Factor | |
---|---|
Cpu | 0.16 |
System | 0.17 |
Elapsed | 0.33 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Factor | |
---|---|
Cpu | 0.16 |
System | 0.11 |
Elapsed | 0.26 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Factor | |
---|---|
Cpu | 0.16 |
System | 0.17 |
Elapsed | 0.34 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Factor | |
---|---|
Cpu | 0.11 |
System | 0.17 |
Elapsed | 0.30 |
Type | Value | Units |
---|---|---|
Electrostatic Energy | -60.3557 | eV |
Kinetic Energy | 48.8491 | eV |
Coulomb (Steric+OrbInt) Energy | 7.9870 | eV |
XC Energy | -60.3909 | eV |
Solvation | -0.5858 | eV |
Total Bonding Energy | -64.4963 | eV |
Sum-of-Fragments: | 0.00000670100672 |
Orthogonalized Fragments: | 0.00040672223830 |
SCF: | 0.00016449774904 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
3.31550457 | 0.62034382 | -1.22141228 | -5.03781465 | -0.77786457 | 1.72231007 |
Zero-point | 1.705441 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 39.748 | 27.456 | 11.765 | 78.969 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 41.314 | 43.091 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 14.677 | 20.639 | |
G (kJ.mol-1 // kcal.mol-1) | -6138.7 // -1467.2 |
Factor | |
---|---|
Cpu | 635.70 |
System | 14.58 |
Elapsed | 699.00 |