GENERAL INFO

Title: /GGG GGG-H_cc_034_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304424
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 1.445538
N1 C8 1.344291
N1 H2 1.009373
C3 C4 1.533636
C3 H5 1.093805
C3 H6 1.090612
C4 O20 1.333710
C4 O7 1.198687
C8 C9 1.531426
C8 O10 1.230789
C9 N11 1.449707
C9 H13 1.090949
C9 H12 1.084784
N11 C15 1.351186
N11 H14 1.013081
C15 C16 1.533264
C15 O17 1.215091
C16 N22 1.493593
C16 H18 1.088741
C16 H19 1.084110
O20 H21 0.963240
N22 H24 1.035925
N22 H23 1.025888
N22 H25 1.017535

Total SCF energy

Value Units
Total Energy -701.29206580 Eh
Nuclear Repulsion 869.23289520 Eh
Electronic Energy -1570.52496100 Eh
One Electron Energy -2666.81042024 Eh
Two Electron Energy 1096.28545924 Eh
Potential Energy -1399.25274135 Eh
Kinetic Energy 697.96067556 Eh
Virial Ratio 2.00477303
Dispersion correction -0.045238834 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 2.80384 -1.96450 0.83935
y -8.00451 4.92745 -3.07706
z -0.37373 0.99170 0.61797
μ [Debye] 8.25779

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.2920658 Eh
Final Single Point Energy -701.3405974
Nuclear Repulsion 869.2328952 Eh
Zero point vibrational energy 0.21020378 Eh
Dispersion correction -0.045238834 Eh
Total enthalpy -701.11540594 Eh
Final Gibbs free energy -701.16571869 Eh

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