GENERAL INFO

Title: /GGG GGG-H_tt_027_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304331
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 1.441925
N1 C8 1.340564
N1 H2 1.005765
C3 C4 1.530473
C3 H6 1.093202
C3 H5 1.091160
C4 O20 1.333200
C4 O7 1.201851
C8 C9 1.533783
C8 O10 1.230633
C9 N11 1.454644
C9 H13 1.089806
C9 H12 1.088045
N11 C15 1.365182
N11 H14 1.006885
C15 C16 1.528577
C15 O17 1.208803
C16 N22 1.503742
C16 H19 1.088724
C16 H18 1.086972
O20 H21 0.963735
N22 H23 1.038096
N22 H25 1.030966
N22 H24 1.017901

Total SCF energy

Value Units
Total Energy -701.29472469 Eh
Nuclear Repulsion 901.21893817 Eh
Electronic Energy -1602.51366285 Eh
One Electron Energy -2730.71632312 Eh
Two Electron Energy 1128.20266027 Eh
Potential Energy -1399.26254022 Eh
Kinetic Energy 697.96781554 Eh
Virial Ratio 2.00476657
Dispersion correction -0.046274799 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -2.25264 1.60767 -0.64496
y -3.08854 1.88779 -1.20075
z -0.99893 1.32915 0.33021
μ [Debye] 3.56470

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.29472469 Eh
Final Single Point Energy -701.34491506
Nuclear Repulsion 901.21893817 Eh
Zero point vibrational energy 0.20962672 Eh
Dispersion correction -0.046274799 Eh
Total enthalpy -701.11990635 Eh
Final Gibbs free energy -701.16977733 Eh

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