GENERAL INFO

Title: /GGG GGG-H_ct_018_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304401
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C6H12N3O4
Calculation type: Geometry optimization Minimum
Method: ( 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 1.457610
N1 C8 1.321593
N1 H2 1.008069
C3 C4 1.516635
C3 H5 1.091361
C3 H6 1.090799
C4 O20 1.349933
C4 O7 1.192609
C8 C9 1.527026
C8 O10 1.244621
C9 N11 1.450115
C9 H12 1.092162
C9 H13 1.089151
N11 C15 1.368114
N11 H14 1.009362
C15 C16 1.533949
C15 O17 1.207362
C16 N22 1.492974
C16 H19 1.089176
C16 H18 1.088488
O20 H21 0.967324
N22 H25 1.099357
N22 H23 1.018822
N22 H24 1.017083

Total SCF energy

Value Units
Total Energy -701.28601648 Eh
Nuclear Repulsion 829.56708029 Eh
Electronic Energy -1530.85309676 Eh
One Electron Energy -2587.13187496 Eh
Two Electron Energy 1056.27877820 Eh
Potential Energy -1399.21370081 Eh
Kinetic Energy 697.92768434 Eh
Virial Ratio 2.00481186
Dispersion correction -0.041912775 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 4.45231 -3.86682 0.58549
y -4.48624 2.81202 -1.67422
z 7.28936 -4.62250 2.66686
μ [Debye] 8.14088

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.28601648 Eh
Nuclear Repulsion 829.56708029 Eh
Zero point vibrational energy 0.20775058 Eh
Dispersion correction -0.041912775 Eh

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