GENERAL INFO

Title: /GGG GGG-H_tc_032_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304360
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 1.446355
N1 C8 1.330190
N1 H2 1.015153
C3 C4 1.530059
C3 H5 1.094631
C3 H6 1.094520
C4 O20 1.335150
C4 O7 1.195525
C8 C9 1.539192
C8 O10 1.235795
C9 N11 1.446344
C9 H12 1.090232
C9 H13 1.089880
N11 C15 1.359512
N11 H14 1.006833
C15 C16 1.529676
C15 O17 1.211055
C16 N22 1.503894
C16 H18 1.088068
C16 H19 1.087570
O20 H21 0.962774
N22 H24 1.050205
N22 H25 1.021994
N22 H23 1.018007

Total SCF energy

Value Units
Total Energy -701.28759984 Eh
Nuclear Repulsion 836.16414239 Eh
Electronic Energy -1537.45174223 Eh
One Electron Energy -2600.71598724 Eh
Two Electron Energy 1063.26424501 Eh
Potential Energy -1399.23317993 Eh
Kinetic Energy 697.94558009 Eh
Virial Ratio 2.00478837
Dispersion correction -0.043505373 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 3.34912 -1.94608 1.40304
y -7.70486 4.44157 -3.26330
z 6.01329 -3.90978 2.10350
μ [Debye] 10.49315

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.28759984 Eh
Final Single Point Energy -701.33433884
Nuclear Repulsion 836.16414239 Eh
Zero point vibrational energy 0.20896357 Eh
Dispersion correction -0.043505373 Eh
Total enthalpy -701.11015961 Eh
Final Gibbs free energy -701.16114763 Eh

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