GENERAL INFO

Title: /GGG GGG-H_cc_012_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304442
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 1.447254
N1 C8 1.340701
N1 H2 1.009337
C3 C4 1.524288
C3 H6 1.092774
C3 H5 1.088489
C4 O20 1.329635
C4 O7 1.203970
C8 C9 1.531223
C8 O10 1.232457
C9 N11 1.450198
C9 H12 1.090736
C9 H13 1.084635
N11 C15 1.351666
N11 H14 1.012807
C15 C16 1.533050
C15 O17 1.215070
C16 N22 1.493467
C16 H19 1.088686
C16 H18 1.084222
O20 H21 0.967815
N22 H24 1.037488
N22 H23 1.025364
N22 H25 1.017527

Total SCF energy

Value Units
Total Energy -701.30244644 Eh
Nuclear Repulsion 867.65377286 Eh
Electronic Energy -1568.95621930 Eh
One Electron Energy -2663.72934603 Eh
Two Electron Energy 1094.77312673 Eh
Potential Energy -1399.27394119 Eh
Kinetic Energy 697.97149475 Eh
Virial Ratio 2.00477233
Dispersion correction -0.044967914 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 3.43531 -2.24248 1.19282
y -6.86276 4.65636 -2.20641
z 0.96542 -1.15788 -0.19246
μ [Debye] 6.39407

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.30244644 Eh
Final Single Point Energy -701.35073009
Nuclear Repulsion 867.65377286 Eh
Zero point vibrational energy 0.21045047 Eh
Dispersion correction -0.044967914 Eh
Total enthalpy -701.12538558 Eh
Final Gibbs free energy -701.17573674 Eh

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