GENERAL INFO

Title: /GGG GGG-H_cc_032_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304425
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 1.456280
N1 C8 1.380417
N1 H2 1.009451
C3 C4 1.529811
C3 H5 1.091719
C3 H6 1.091529
C4 O20 1.324765
C4 O7 1.212112
C8 C9 1.521434
C8 O10 1.203152
C9 N11 1.432091
C9 H12 1.094957
C9 H13 1.092116
N11 C15 1.355555
N11 H14 1.011687
C15 C16 1.549019
C15 O17 1.206620
C16 N22 1.513265
C16 H18 1.089989
C16 H19 1.086605
O20 H21 0.966055
N22 H24 1.037624
N22 H23 1.021037
N22 H25 1.020839

Total SCF energy

Value Units
Total Energy -701.26289282 Eh
Nuclear Repulsion 866.15849130 Eh
Electronic Energy -1567.42138412 Eh
One Electron Energy -2659.29807409 Eh
Two Electron Energy 1091.87668997 Eh
Potential Energy -1399.18507758 Eh
Kinetic Energy 697.92218476 Eh
Virial Ratio 2.00478665
Dispersion correction -0.045503726 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 2.69487 -1.97803 0.71684
y -5.03485 2.47357 -2.56128
z -3.13116 1.90390 -1.22726
μ [Debye] 7.44542

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.26289282 Eh
Final Single Point Energy -701.31188199
Nuclear Repulsion 866.1584913 Eh
Zero point vibrational energy 0.20918169 Eh
Dispersion correction -0.045503726 Eh
Total enthalpy -701.08708447 Eh
Final Gibbs free energy -701.13793409 Eh

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