GENERAL INFO

Title: /GGG GGG-H_tc_031_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304361
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 1.445515
N1 C8 1.338444
N1 H2 1.008775
C3 C4 1.524733
C3 H6 1.091793
C3 H5 1.089162
C4 O20 1.335141
C4 O7 1.199660
C8 C9 1.537133
C8 O10 1.234762
C9 N11 1.447067
C9 H12 1.089658
C9 H13 1.089296
N11 C15 1.360160
N11 H14 1.006935
C15 C16 1.530711
C15 O17 1.209807
C16 N22 1.503911
C16 H18 1.088089
C16 H19 1.087497
O20 H21 0.967344
N22 H25 1.049154
N22 H23 1.022487
N22 H24 1.017844

Total SCF energy

Value Units
Total Energy -701.29754914 Eh
Nuclear Repulsion 859.30110106 Eh
Electronic Energy -1560.59865020 Eh
One Electron Energy -2647.48422674 Eh
Two Electron Energy 1086.88557654 Eh
Potential Energy -1399.26008825 Eh
Kinetic Energy 697.96253912 Eh
Virial Ratio 2.00477821
Dispersion correction -0.044318388 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 1.07303 -0.29013 0.78290
y -7.90956 4.81831 -3.09125
z 0.38111 -0.68374 -0.30263
μ [Debye] 8.14182

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.29754914 Eh
Final Single Point Energy -701.3451145
Nuclear Repulsion 859.30110106 Eh
Zero point vibrational energy 0.20956494 Eh
Dispersion correction -0.044318388 Eh
Total enthalpy -701.12047333 Eh
Final Gibbs free energy -701.17114502 Eh

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