GENERAL INFO

Title: /GGG GGG-H_ct_002_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304417
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 1.438080
N1 C8 1.361037
N1 H2 1.005330
C3 C4 1.527909
C3 H5 1.091787
C3 H6 1.091761
C4 O20 1.324358
C4 O7 1.208975
C8 C9 1.531198
C8 O10 1.214558
C9 N11 1.457038
C9 H12 1.090022
C9 H13 1.089631
N11 C15 1.346373
N11 H14 1.008534
C15 C16 1.534655
C15 O17 1.218247
C16 N22 1.489399
C16 H18 1.090802
C16 H19 1.085800
O20 H21 0.964396
N22 H24 1.033453
N22 H25 1.033202
N22 H23 1.016611

Total SCF energy

Value Units
Total Energy -701.30183508 Eh
Nuclear Repulsion 894.59620873 Eh
Electronic Energy -1595.89804381 Eh
One Electron Energy -2717.30313648 Eh
Two Electron Energy 1121.40509267 Eh
Potential Energy -1399.27010141 Eh
Kinetic Energy 697.96826633 Eh
Virial Ratio 2.00477610
Dispersion correction -0.045792408 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.15358 0.44536 0.59894
y -0.31505 0.43171 0.11666
z -2.51510 2.26108 -0.25403
μ [Debye] 1.68002

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.30183508 Eh
Final Single Point Energy -701.35131739
Nuclear Repulsion 894.59620873 Eh
Zero point vibrational energy 0.20959116 Eh
Dispersion correction -0.045792408 Eh
Total enthalpy -701.12626093 Eh
Final Gibbs free energy -701.17628266 Eh

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