GENERAL INFO

Title: /GGG GGG-H_cc_018_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304437
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C6H12N3O4
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
N1 C3 1.447255
N1 C8 1.340700
N1 H2 1.009338
C3 C4 1.524289
C3 H5 1.092774
C3 H6 1.088489
C4 O20 1.329634
C4 O7 1.203970
C8 C9 1.531223
C8 O10 1.232458
C9 N11 1.450197
C9 H12 1.090736
C9 H13 1.084634
N11 C15 1.351667
N11 H14 1.012808
C15 C16 1.533050
C15 O17 1.215071
C16 N22 1.493468
C16 H18 1.088686
C16 H19 1.084221
O20 H21 0.967816
N22 H25 1.037489
N22 H24 1.025364
N22 H23 1.017526

Total SCF energy

Value Units
Total Energy -701.30244954 Eh
Nuclear Repulsion 867.64683479 Eh
Electronic Energy -1568.94928433 Eh
One Electron Energy -2663.71580984 Eh
Two Electron Energy 1094.76652551 Eh
Potential Energy -1399.27400342 Eh
Kinetic Energy 697.97155388 Eh
Virial Ratio 2.00477225
Dispersion correction -0.044967773 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 3.43578 -2.24256 1.19322
y -6.86290 4.65675 -2.20616
z -0.96328 1.15642 0.19313
μ [Debye] 6.39414

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.30244954 Eh
Final Single Point Energy -701.3507301
Nuclear Repulsion 867.64683479 Eh
Zero point vibrational energy 0.21045049 Eh
Dispersion correction -0.044967773 Eh
Total enthalpy -701.12538787 Eh
Final Gibbs free energy -701.1757397 Eh

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