GENERAL INFO

Title: /GGG GGG-H_tt_020_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304337
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 1.434653
N1 C8 1.370047
N1 H2 1.003271
C3 C4 1.513639
C3 H6 1.093638
C3 H5 1.092072
C4 O20 1.321119
C4 O7 1.219045
C8 C9 1.535605
C8 O10 1.205456
C9 N11 1.460436
C9 H13 1.089694
C9 H12 1.088013
N11 C15 1.340850
N11 H14 1.005677
C15 C16 1.533771
C15 O17 1.218194
C16 N22 1.490534
C16 H18 1.089935
C16 H19 1.088056
O20 H21 0.966856
N22 H23 1.035822
N22 H25 1.031834
N22 H24 1.016862

Total SCF energy

Value Units
Total Energy -701.30101223 Eh
Nuclear Repulsion 884.11944373 Eh
Electronic Energy -1585.42045595 Eh
One Electron Energy -2696.61996083 Eh
Two Electron Energy 1111.19950487 Eh
Potential Energy -1399.27303530 Eh
Kinetic Energy 697.97202307 Eh
Virial Ratio 2.00476952
Dispersion correction -0.044479231 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 1.58051 0.19809 1.77860
y -7.55447 3.41895 -4.13551
z -3.04143 2.26092 -0.78051
μ [Debye] 11.61329

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.30101223 Eh
Final Single Point Energy -701.34906156
Nuclear Repulsion 884.11944373 Eh
Zero point vibrational energy 0.20886369 Eh
Dispersion correction -0.044479231 Eh
Total enthalpy -701.1246236 Eh
Final Gibbs free energy -701.175038 Eh

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