Title: | 000054365 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/34822 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 10 H 18 N 2 O 5 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RPBEPBE |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -876.352359168 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.5124 | 1.5257 | -3.2133 | 3.8652 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-82.5463 | -114.4172 | -106.9804 | 15.7420 | 10.5336 | 7.2557 |
Energy | Value | Units |
---|---|---|
SCF Done: | -876.352397716 | Eh |
Zero-point correction | 0.281105 | Eh |
Thermal correction to Energy | 0.301059 | Eh |
Thermal correction to Enthalpy | 0.302003 | Eh |
Thermal correction to Gibbs Free Energy | 0.226383 | Eh |
Sum of electronic and zero-point Energies | -876.071292 | Eh |
Sum of electronic and thermal Energies | -876.051339 | Eh |
Sum of electronic and thermal Enthalpies | -876.050395 | Eh |
Sum of electronic and thermal Free Energies | -876.126015 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.5596 | -2.0483 | -2.8829 | 3.8650 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-80.4222 | -118.5704 | -104.7393 | 11.5037 | -12.9235 | -4.3215 |