Title: | /Parent A4_solv |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/198003 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Haack, Alexander |
Formula: | C5H12N5O3 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RB3LYP RCCSD - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 1 1 |
Full point group | C1 | NOp | 1 |
Model: | PCM |
Atomic radii | UFF |
Solvent | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -697.354194459 | Eh |
Zero-point correction | 0.198393 | Eh |
Thermal correction to Energy | 0.214900 | Eh |
Thermal correction to Enthalpy | 0.215844 | Eh |
Thermal correction to Gibbs Free Energy | 0.154453 | Eh |
Sum of electronic and zero-point Energies | -697.155802 | Eh |
Sum of electronic and thermal Energies | -697.139295 | Eh |
Sum of electronic and thermal Enthalpies | -697.138351 | Eh |
Sum of electronic and thermal Free Energies | -697.199742 | Eh |
Energy | Value | Units |
---|---|---|
SCF Done: | -693.293396534 | Eh |
alpha-alpha | T2 = | 0.9357105401e-01 | E2 = | -0.2987775624e+00 |
alpha-beta | T2 = | 0.4818535140e+00 | E2 = | -0.1612651909e+01 |
beta-beta | T2 = | 0.9357105401e-01 | E2 = | -0.2987775624e+00 |
ANorm | 0.1291896134e+01 | |||
E2 | -0.2210207034e+01 | |||
EUMP2 | -0.69550360356769e+03 |
Energy | Value | Units |
---|---|---|
HF | -693.2933965 | Eh |
MP2 | -695.5036036 | Eh |
MP3 | -695.5169424 | Eh |
MP4D | -695.5653043 | Eh |
MP4DQ | -695.5168638 | Eh |
MP4SDQ | -695.5434318 | Eh |
CCSD | -695.5416829 | Eh |
CCSD(T) | -695.6371606 | Eh |