GENERAL INFO

Title: /GGG GGG-H_tc_011_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304381
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 1.445856
N1 C8 1.386967
N1 H2 1.009920
C3 C4 1.522678
C3 H5 1.092804
C3 H6 1.087317
C4 O20 1.322897
C4 O7 1.214288
C8 C9 1.535634
C8 O10 1.204078
C9 N11 1.455754
C9 H13 1.090570
C9 H12 1.089245
N11 C15 1.342054
N11 H14 1.005818
C15 C16 1.531792
C15 O17 1.217714
C16 N22 1.492108
C16 H18 1.089817
C16 H19 1.087284
O20 H21 0.970383
N22 H23 1.040836
N22 H25 1.029112
N22 H24 1.017476

Total SCF energy

Value Units
Total Energy -701.28805778 Eh
Nuclear Repulsion 899.77230817 Eh
Electronic Energy -1601.06036596 Eh
One Electron Energy -2726.95380995 Eh
Two Electron Energy 1125.89344399 Eh
Potential Energy -1399.24086288 Eh
Kinetic Energy 697.95280509 Eh
Virial Ratio 2.00477862
Dispersion correction -0.047168459 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 2.30960 -0.62991 1.67969
y -6.56647 3.65059 -2.91588
z -2.08905 1.72097 -0.36808
μ [Debye] 8.60434

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.28805778 Eh
Final Single Point Energy -701.339118
Nuclear Repulsion 899.77230817 Eh
Zero point vibrational energy 0.20949406 Eh
Dispersion correction -0.047168459 Eh
Total enthalpy -701.11357659 Eh
Final Gibbs free energy -701.16334739 Eh

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