GENERAL INFO

Title: /GGG GGG-H_tc_021_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304371
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 1.453599
N1 C8 1.360661
N1 H2 1.008489
C3 C4 1.531277
C3 H5 1.090908
C3 H6 1.090384
C4 O20 1.344600
C4 O7 1.193591
C8 C9 1.538218
C8 O10 1.214040
C9 N11 1.449527
C9 H13 1.089842
C9 H12 1.089724
N11 C15 1.333729
N11 H14 1.007411
C15 C16 1.537964
C15 O17 1.223887
C16 N22 1.493699
C16 H18 1.088482
C16 H19 1.088311
O20 H21 0.964522
N22 H23 1.061251
N22 H25 1.017808
N22 H24 1.017560

Total SCF energy

Value Units
Total Energy -701.28176196 Eh
Nuclear Repulsion 847.41800626 Eh
Electronic Energy -1548.69976822 Eh
One Electron Energy -2623.59129844 Eh
Two Electron Energy 1074.89153023 Eh
Potential Energy -1399.21300572 Eh
Kinetic Energy 697.93124376 Eh
Virial Ratio 2.00480064
Dispersion correction -0.043304578 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 4.63989 -1.38258 3.25731
y -9.35822 4.56052 -4.79771
z 0.57514 -0.41634 0.15880
μ [Debye] 14.74534

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.28176196 Eh
Nuclear Repulsion 847.41800626 Eh
Zero point vibrational energy 0.20820522 Eh
Dispersion correction -0.043304578 Eh

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