GENERAL INFO

Title: /GGG GGG-H_tt_021_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304336
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 1.439306
N1 C8 1.367700
N1 H2 1.005592
C3 C4 1.533472
C3 H6 1.091497
C3 H5 1.091297
C4 O20 1.331658
C4 O7 1.206214
C8 C9 1.527538
C8 O10 1.211035
C9 N11 1.467125
C9 H13 1.089969
C9 H12 1.086194
N11 C15 1.333157
N11 H14 1.013856
C15 C16 1.540214
C15 O17 1.224124
C16 N22 1.493938
C16 H19 1.089349
C16 H18 1.088268
O20 H21 0.963772
N22 H23 1.061207
N22 H24 1.017672
N22 H25 1.017008

Total SCF energy

Value Units
Total Energy -701.29002980 Eh
Nuclear Repulsion 863.23915455 Eh
Electronic Energy -1564.52918435 Eh
One Electron Energy -2655.46038458 Eh
Two Electron Energy 1090.93120023 Eh
Potential Energy -1399.24143144 Eh
Kinetic Energy 697.95140164 Eh
Virial Ratio 2.00478347
Dispersion correction -0.043747037 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 3.25427 -1.35930 1.89497
y -1.97197 0.42083 -1.55114
z -3.54253 2.11424 -1.42829
μ [Debye] 7.20589

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.2900298 Eh
Final Single Point Energy -701.33725732
Nuclear Repulsion 863.23915455 Eh
Zero point vibrational energy 0.20878739 Eh
Dispersion correction -0.043747037 Eh
Total enthalpy -701.11323699 Eh
Final Gibbs free energy -701.16408589 Eh

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