GENERAL INFO

Title: /GGG GGG-H_ct_017_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304402
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 1.462628
N1 C8 1.337439
N1 H2 1.005903
C3 C4 1.534102
C3 H5 1.091290
C3 H6 1.086275
C4 O20 1.341235
C4 O7 1.194703
C8 C9 1.533846
C8 O10 1.223494
C9 N11 1.448820
C9 H12 1.093842
C9 H13 1.093603
N11 C15 1.323350
N11 H14 1.017657
C15 C16 1.543476
C15 O17 1.228533
C16 N22 1.492230
C16 H18 1.088478
C16 H19 1.088474
O20 H21 0.969315
N22 H24 1.070781
N22 H25 1.017467
N22 H23 1.017411

Total SCF energy

Value Units
Total Energy -701.28162691 Eh
Nuclear Repulsion 811.80978396 Eh
Electronic Energy -1513.09141087 Eh
One Electron Energy -2552.11903822 Eh
Two Electron Energy 1039.02762735 Eh
Potential Energy -1399.20205244 Eh
Kinetic Energy 697.92042553 Eh
Virial Ratio 2.00481602
Dispersion correction -0.041503979 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 13.01878 -6.01759 7.00119
y -6.93701 3.99005 -2.94696
z -4.62793 2.51483 -2.11310
μ [Debye] 20.04098

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.28162691 Eh
Final Single Point Energy -701.32704274
Nuclear Repulsion 811.80978396 Eh
Zero point vibrational energy 0.20808139 Eh
Dispersion correction -0.041503979 Eh
Total enthalpy -701.1036481 Eh
Final Gibbs free energy -701.15494839 Eh

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