GENERAL INFO

Title: /GGG GGG-H_cc_020_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304436
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 1.454844
N1 C8 1.364159
N1 H2 1.008954
C3 C4 1.529316
C3 H5 1.091339
C3 H6 1.090808
C4 O20 1.342362
C4 O7 1.197264
C8 C9 1.531025
C8 O10 1.210290
C9 N11 1.446684
C9 H12 1.093294
C9 H13 1.092694
N11 C15 1.324256
N11 H14 1.016378
C15 C16 1.543915
C15 O17 1.228122
C16 N22 1.492491
C16 H19 1.088596
C16 H18 1.088458
O20 H21 0.964716
N22 H24 1.068028
N22 H25 1.017413
N22 H23 1.017323

Total SCF energy

Value Units
Total Energy -701.28022422 Eh
Nuclear Repulsion 837.01823714 Eh
Electronic Energy -1538.29846136 Eh
One Electron Energy -2602.00699363 Eh
Two Electron Energy 1063.70853227 Eh
Potential Energy -1399.20234783 Eh
Kinetic Energy 697.92212361 Eh
Virial Ratio 2.00481157
Dispersion correction -0.043312151 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 6.32698 -3.17289 3.15410
y -2.36645 1.83000 -0.53645
z -2.09160 1.48386 -0.60774
μ [Debye] 8.27762

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.28022422 Eh
Nuclear Repulsion 837.01823714 Eh
Zero point vibrational energy 0.20792464 Eh
Dispersion correction -0.043312151 Eh

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