GENERAL INFO

Title: /GGG GGG-H_cc_037_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304421
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 1.448221
N1 C8 1.347700
N1 H2 1.009308
C3 C4 1.524311
C3 H6 1.091979
C3 H5 1.087961
C4 O20 1.355948
C4 O7 1.194031
C8 C9 1.534540
C8 O10 1.221052
C9 N11 1.452009
C9 H12 1.091538
C9 H13 1.085033
N11 C15 1.334093
N11 H14 1.009744
C15 C16 1.538392
C15 O17 1.226434
C16 N22 1.494131
C16 H19 1.089200
C16 H18 1.086467
O20 H21 0.967657
N22 H24 1.058887
N22 H23 1.018205
N22 H25 1.016781

Total SCF energy

Value Units
Total Energy -701.29045379 Eh
Nuclear Repulsion 847.32155417 Eh
Electronic Energy -1548.61200796 Eh
One Electron Energy -2623.24339483 Eh
Two Electron Energy 1074.63138687 Eh
Potential Energy -1399.23165806 Eh
Kinetic Energy 697.94120426 Eh
Virial Ratio 2.00479876
Dispersion correction -0.043208610 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 7.07435 -3.44037 3.63398
y -5.67745 3.94985 -1.72760
z 4.47220 -2.77255 1.69965
μ [Debye] 11.10251

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.29045379 Eh
Final Single Point Energy -701.33698589
Nuclear Repulsion 847.32155417 Eh
Zero point vibrational energy 0.20883351 Eh
Dispersion correction -0.043208610 Eh
Total enthalpy -701.1130141 Eh
Final Gibbs free energy -701.16404622 Eh

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