GENERAL INFO
| Title: | /Fragments NH2CN |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197996 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Haack, Alexander |
| Formula: | CH2N2 |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | RB3LYP RCCSD |
| Temperature | 298.150 K |
| Pressure | 1.00000 atm |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -148.834970184 | Eh |
| Zero-point correction | 0.033965 | Eh |
| Thermal correction to Energy | 0.037575 | Eh |
| Thermal correction to Enthalpy | 0.038519 | Eh |
| Thermal correction to Gibbs Free Energy | 0.010345 | Eh |
| Sum of electronic and zero-point Energies | -148.801005 | Eh |
| Sum of electronic and thermal Energies | -148.797395 | Eh |
| Sum of electronic and thermal Enthalpies | -148.796451 | Eh |
| Sum of electronic and thermal Free Energies | -148.824625 | Eh |
IR spectrum
Selected frequency:
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -147.953736366 | Eh |
| alpha-alpha | T2 = | 0.2133132751e-01 | E2 = | -0.6261497904e-01 |
| alpha-beta | T2 = | 0.1171849985e+00 | E2 = | -0.3527522719e+00 |
| beta-beta | T2 = | 0.2133132751e-01 | E2 = | -0.6261497904e-01 |
| ANorm | 0.1076962234e+01 | |||
| E2 | -0.4779822300e+00 | |||
| EUMP2 | -0.14843171859564e+03 |
| Energy | Value | Units |
|---|---|---|
| HF | -147.9537364 | Eh |
| MP2 | -148.4317186 | Eh |
| MP3 | -148.433014 | Eh |
| MP4D | -148.4459987 | Eh |
| MP4DQ | -148.4362131 | Eh |
| MP4SDQ | -148.4429983 | Eh |
| CCSD | -148.4416814 | Eh |
| CCSD(T) | -148.4625973 | Eh |
Report data
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