GENERAL INFO

Title: /GGG GGG-H_tc_026_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304366
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 1.446061
N1 C8 1.372967
N1 H2 1.009307
C3 C4 1.523232
C3 H6 1.091327
C3 H5 1.084598
C4 O20 1.323966
C4 O7 1.216023
C8 C9 1.534604
C8 O10 1.206169
C9 N11 1.458236
C9 H12 1.091228
C9 H13 1.088898
N11 C15 1.336257
N11 H14 1.005610
C15 C16 1.532724
C15 O17 1.219182
C16 N22 1.489819
C16 H19 1.089943
C16 H18 1.086738
O20 H21 0.967584
N22 H25 1.035458
N22 H24 1.028640
N22 H23 1.016777

Total SCF energy

Value Units
Total Energy -701.29045032 Eh
Nuclear Repulsion 888.56486930 Eh
Electronic Energy -1589.85531962 Eh
One Electron Energy -2705.39539720 Eh
Two Electron Energy 1115.54007758 Eh
Potential Energy -1399.24474196 Eh
Kinetic Energy 697.95429164 Eh
Virial Ratio 2.00477991
Dispersion correction -0.044985104 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 1.49101 0.31332 1.80433
y -8.04709 4.01228 -4.03481
z 1.95116 -2.04431 -0.09315
μ [Debye] 11.23693

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.29045032 Eh
Final Single Point Energy -701.33894329
Nuclear Repulsion 888.5648693 Eh
Zero point vibrational energy 0.20941878 Eh
Dispersion correction -0.044985104 Eh
Total enthalpy -701.11391118 Eh
Final Gibbs free energy -701.16457138 Eh

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