GENERAL INFO

Title: /Gas-phase/PBE H2C2O2_+_NH3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477109
Program: Orca 5.0.3 - RELEASE
Author: Mates Torres, Eric
Formula: C2H5NO2
Calculation type: Geometry optimization Minimum
Method: DFT ( PBE )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 H3 1.090544
C1 H4 1.090625
C1 O6 1.561383
C1 C2 1.442842
C2 O6 1.338565
C2 O5 1.199574
N7 H8 1.022319
N7 H9 1.022368
N7 H10 1.024938

Total SCF energy

Value Units
Total Energy -284.16440819 Eh
Nuclear Repulsion 164.78789591 Eh
Electronic Energy -448.95230410 Eh
One Electron Energy -713.91132273 Eh
Two Electron Energy 264.95901863 Eh
Potential Energy -566.89229203 Eh
Kinetic Energy 282.72788384 Eh
Virial Ratio 2.00508094

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.50569 -1.56886 -0.06317
y 6.46177 -5.36681 1.09496
z -4.87197 4.34952 -0.52246
μ [Debye] 3.08794

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -284.16440819 Eh
Dispersion correction -0.00535778 Eh
Final Single Point Energy -284.18232405 Eh
Nuclear Repulsion 164.78789591 Eh
Zero point vibrational energy 0.07262473 Eh
Total enthalpy -284.10111564 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00890384 Eh
Rotational entropy 0.01246767 Eh
Translational entropy 0.01846507 Eh
Final entropy 0.03983659 Eh
Final Gibbs free energy -284.14095222 Eh

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