Title: | /N_sulfonylguanidine n4-i1add-mix |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/29264 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Sanchez Pladevall, Bruna |
Formula: | C16H16F3N3O2S |
Calculation type: | Geometry optimization Minimum |
Method(s): | RwB97XD - Grimme-D2 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | UFF |
Solvent | REACTANTS_MIX |
Eps= 16.697000 | |
Eps(inf)= 2.106500 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1631.33000554 | Eh |
X | Y | Z | Total |
---|---|---|---|
-4.3900 | -5.6303 | 1.5163 | 7.2987 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-128.8470 | -169.7686 | -149.3755 | -9.9894 | 1.9846 | -4.7645 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1631.33000554 | Eh |
Zero-point correction | 0.307567 | Eh |
Thermal correction to Energy | 0.332503 | Eh |
Thermal correction to Enthalpy | 0.333447 | Eh |
Thermal correction to Gibbs Free Energy | 0.248047 | Eh |
Sum of electronic and zero-point Energies | -1631.022439 | Eh |
Sum of electronic and thermal Energies | -1630.997503 | Eh |
Sum of electronic and thermal Enthalpies | -1630.996559 | Eh |
Sum of electronic and thermal Free Energies | -1631.081958 | Eh |
X | Y | Z | Total |
---|---|---|---|
-4.3900 | -5.6303 | 1.5163 | 7.2987 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-128.8470 | -169.7686 | -149.3755 | -9.9894 | 1.9846 | -4.7645 |