Title: | Deprotonation_with_urea |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193271 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Artus Suarez, Lluis |
Formula: | C4H13N3O2 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RM06 |
Temperature | 373.150 K |
Pressure | 30.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | TetraHydroFuran |
Eps= 7.425700 | |
Eps(inf)= 1.974025 |
Energy | Value | Units |
---|---|---|
SCF Done: | -474.720111300 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.1948 | -3.5486 | -2.0221 | 4.6367 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-31.8957 | -63.0680 | -56.3243 | -7.3215 | 3.8563 | -0.2380 |
Energy | Value | Units |
---|---|---|
SCF Done: | -474.720111130 | Eh |
Zero-point correction | 0.186320 | Eh |
Thermal correction to Energy | 0.202912 | Eh |
Thermal correction to Enthalpy | 0.204093 | Eh |
Thermal correction to Gibbs Free Energy | 0.139478 | Eh |
Sum of electronic and zero-point Energies | -474.533791 | Eh |
Sum of electronic and thermal Energies | -474.517200 | Eh |
Sum of electronic and thermal Enthalpies | -474.516018 | Eh |
Sum of electronic and thermal Free Energies | -474.580633 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.2103 | -3.5487 | -2.0379 | 4.6510 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-31.9431 | -63.0615 | -56.3187 | -7.3093 | 3.8686 | -0.2422 |