GENERAL INFO

Title: /GGG GGG-H_tt_030_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304328
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 1.445440
N1 C8 1.326763
N1 H2 1.013339
C3 C4 1.525740
C3 H5 1.093663
C3 H6 1.093421
C4 O20 1.335008
C4 O7 1.197557
C8 C9 1.540042
C8 O10 1.238012
C9 N11 1.445505
C9 H12 1.089665
C9 H13 1.089657
N11 C15 1.357100
N11 H14 1.006508
C15 C16 1.529488
C15 O17 1.211243
C16 N22 1.504979
C16 H18 1.088091
C16 H19 1.087433
O20 H21 0.962778
N22 H25 1.050904
N22 H23 1.021980
N22 H24 1.017901

Total SCF energy

Value Units
Total Energy -701.29255272 Eh
Nuclear Repulsion 834.03185749 Eh
Electronic Energy -1535.32441021 Eh
One Electron Energy -2596.57068702 Eh
Two Electron Energy 1061.24627680 Eh
Potential Energy -1399.24525868 Eh
Kinetic Energy 697.95270596 Eh
Virial Ratio 2.00478520
Dispersion correction -0.042954200 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 6.08553 -3.45626 2.62927
y -9.17079 5.09615 -4.07464
z 2.44604 -2.05665 0.38939
μ [Debye] 12.36563

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.29255272 Eh
Final Single Point Energy -701.33889819
Nuclear Repulsion 834.03185749 Eh
Zero point vibrational energy 0.20900277 Eh
Dispersion correction -0.042954200 Eh
Total enthalpy -701.11455138 Eh
Final Gibbs free energy -701.16557804 Eh

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