GENERAL INFO

Title: /GGG GGG-H_tt_005_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304350
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 1.452728
N1 C8 1.337783
N1 H2 1.006522
C3 C4 1.513778
C3 H6 1.091699
C3 H5 1.091694
C4 O20 1.351292
C4 O7 1.194844
C8 C9 1.532050
C8 O10 1.222240
C9 N11 1.449990
C9 H12 1.091964
C9 H13 1.091950
N11 C15 1.316640
N11 H14 1.018207
C15 C16 1.542545
C15 O17 1.231662
C16 N22 1.493473
C16 H19 1.088118
C16 H18 1.088114
O20 H21 0.966751
N22 H24 1.067308
N22 H23 1.017315
N22 H25 1.017309

Total SCF energy

Value Units
Total Energy -701.29834327 Eh
Nuclear Repulsion 790.38597148 Eh
Electronic Energy -1491.68431475 Eh
One Electron Energy -2510.22791859 Eh
Two Electron Energy 1018.54360384 Eh
Potential Energy -1399.23287561 Eh
Kinetic Energy 697.93453233 Eh
Virial Ratio 2.00481967
Dispersion correction -0.039821354 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 13.90610 -7.12102 6.78508
y -5.32030 3.34934 -1.97097
z 0.05235 -0.02984 0.02251
μ [Debye] 17.95929

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.29834327 Eh
Final Single Point Energy -701.34203063
Nuclear Repulsion 790.38597148 Eh
Zero point vibrational energy 0.20737209 Eh
Dispersion correction -0.039821354 Eh
Total enthalpy -701.1190294 Eh
Final Gibbs free energy -701.17098234 Eh

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