GENERAL INFO

Title: /GGG GGG-H_tc_004_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304388
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 1.438863
N1 C8 1.373014
N1 H2 1.008126
C3 C4 1.517399
C3 H5 1.093113
C3 H6 1.089978
C4 O20 1.318454
C4 O7 1.217371
C8 C9 1.531456
C8 O10 1.207963
C9 N11 1.456442
C9 H12 1.089666
C9 H13 1.089140
N11 C15 1.340083
N11 H14 1.006820
C15 C16 1.533472
C15 O17 1.219750
C16 N22 1.490603
C16 H18 1.090013
C16 H19 1.087735
O20 H21 0.967631
N22 H24 1.033059
N22 H23 1.029313
N22 H25 1.017395

Total SCF energy

Value Units
Total Energy -701.28794805 Eh
Nuclear Repulsion 897.15317765 Eh
Electronic Energy -1598.44112570 Eh
One Electron Energy -2722.13635184 Eh
Two Electron Energy 1123.69522614 Eh
Potential Energy -1399.24362279 Eh
Kinetic Energy 697.95567474 Eh
Virial Ratio 2.00477433
Dispersion correction -0.046230709 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 5.18918 -1.94071 3.24848
y -7.72832 4.31598 -3.41234
z -1.71386 1.45798 -0.25589
μ [Debye] 11.99290

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.28794805 Eh
Final Single Point Energy -701.33750797
Nuclear Repulsion 897.15317765 Eh
Zero point vibrational energy 0.20934124 Eh
Dispersion correction -0.046230709 Eh
Total enthalpy -701.11271199 Eh
Final Gibbs free energy -701.16302495 Eh

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