GENERAL INFO

Title: /GGG GGG-H_tc_015_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304377
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 1.448288
N1 C8 1.329475
N1 H2 1.013993
C3 C4 1.518639
C3 H5 1.093006
C3 H6 1.092832
C4 O20 1.331574
C4 O7 1.200529
C8 C9 1.538932
C8 O10 1.236858
C9 N11 1.446346
C9 H12 1.090139
C9 H13 1.089785
N11 C15 1.359021
N11 H14 1.006762
C15 C16 1.529628
C15 O17 1.211119
C16 N22 1.503985
C16 H18 1.088080
C16 H19 1.087514
O20 H21 0.967487
N22 H24 1.051768
N22 H25 1.021860
N22 H23 1.017885

Total SCF energy

Value Units
Total Energy -701.29927691 Eh
Nuclear Repulsion 835.85193557 Eh
Electronic Energy -1537.15121248 Eh
One Electron Energy -2600.36146478 Eh
Two Electron Energy 1063.21025230 Eh
Potential Energy -1399.25798674 Eh
Kinetic Energy 697.95870984 Eh
Virial Ratio 2.00478620
Dispersion correction -0.043359221 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 3.52114 -2.11307 1.40807
y -7.38675 4.44213 -2.94462
z 4.45790 -3.46648 0.99142
μ [Debye] 8.67062

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.29927691 Eh
Final Single Point Energy -701.34581347
Nuclear Repulsion 835.85193557 Eh
Zero point vibrational energy 0.20927943 Eh
Dispersion correction -0.043359221 Eh
Total enthalpy -701.12149488 Eh
Final Gibbs free energy -701.17245567 Eh

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