GENERAL INFO

Title: /GGG GGG-H_tt_025_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304332
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 1.447439
N1 C8 1.343863
N1 H2 1.005649
C3 C4 1.521976
C3 H6 1.089993
C3 H5 1.088703
C4 O20 1.347733
C4 O7 1.196440
C8 C9 1.530093
C8 O10 1.219844
C9 N11 1.449914
C9 H13 1.092449
C9 H12 1.091722
N11 C15 1.316905
N11 H14 1.017748
C15 C16 1.542514
C15 O17 1.231551
C16 N22 1.493504
C16 H18 1.088140
C16 H19 1.088128
O20 H21 0.966767
N22 H24 1.067000
N22 H25 1.017351
N22 H23 1.017321

Total SCF energy

Value Units
Total Energy -701.29812599 Eh
Nuclear Repulsion 800.70643637 Eh
Electronic Energy -1502.00456236 Eh
One Electron Energy -2530.94138018 Eh
Two Electron Energy 1028.93681782 Eh
Potential Energy -1399.24175620 Eh
Kinetic Energy 697.94363022 Eh
Virial Ratio 2.00480626
Dispersion correction -0.040366703 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 12.86289 -6.25598 6.60691
y -2.90613 1.44744 -1.45869
z 2.49303 -1.90745 0.58559
μ [Debye] 17.26215

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.29812599 Eh
Final Single Point Energy -701.34231572
Nuclear Repulsion 800.70643637 Eh
Zero point vibrational energy 0.20775128 Eh
Dispersion correction -0.040366703 Eh
Total enthalpy -701.1187269 Eh
Final Gibbs free energy -701.17050843 Eh

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