GENERAL INFO

Title: /GGG GGG-H_tc_027_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304365
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 1.447357
N1 C8 1.353333
N1 H2 1.011459
C3 C4 1.525504
C3 H5 1.090468
C3 H6 1.088941
C4 O20 1.321078
C4 O7 1.211588
C8 C9 1.534991
C8 O10 1.228625
C9 N11 1.454435
C9 H12 1.090797
C9 H13 1.084797
N11 C15 1.366604
N11 H14 1.008248
C15 C16 1.530293
C15 O17 1.208531
C16 N22 1.507899
C16 H18 1.088932
C16 H19 1.086669
O20 H21 0.967566
N22 H25 1.038440
N22 H23 1.032810
N22 H24 1.018281

Total SCF energy

Value Units
Total Energy -701.29087243 Eh
Nuclear Repulsion 910.46981265 Eh
Electronic Energy -1611.76068508 Eh
One Electron Energy -2748.70534769 Eh
Two Electron Energy 1136.94466261 Eh
Potential Energy -1399.26309060 Eh
Kinetic Energy 697.97221817 Eh
Virial Ratio 2.00475471
Dispersion correction -0.047128358 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.38502 1.05757 0.67255
y -3.99444 2.25791 -1.73653
z 0.58752 -0.87804 -0.29051
μ [Debye] 4.79064

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.29087243 Eh
Final Single Point Energy -701.34166028
Nuclear Repulsion 910.46981265 Eh
Zero point vibrational energy 0.21008907 Eh
Dispersion correction -0.047128358 Eh
Total enthalpy -701.11657928 Eh
Final Gibbs free energy -701.16628007 Eh

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