GENERAL INFO

Title: /GGG GGG-H_cc_007_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304447
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 1.458033
N1 C8 1.367774
N1 H2 1.010041
C3 C4 1.525889
C3 H6 1.091644
C3 H5 1.090738
C4 O20 1.336478
C4 O7 1.200751
C8 C9 1.534317
C8 O10 1.215947
C9 N11 1.457367
C9 H12 1.088634
C9 H13 1.087364
N11 C15 1.331720
N11 H14 1.015005
C15 C16 1.542556
C15 O17 1.226283
C16 N22 1.494074
C16 H18 1.088936
C16 H19 1.088926
O20 H21 0.964233
N22 H23 1.060736
N22 H25 1.017673
N22 H24 1.017321

Total SCF energy

Value Units
Total Energy -701.27668826 Eh
Nuclear Repulsion 864.95519619 Eh
Electronic Energy -1566.23188445 Eh
One Electron Energy -2657.79424545 Eh
Two Electron Energy 1091.56236100 Eh
Potential Energy -1399.20341011 Eh
Kinetic Energy 697.92672185 Eh
Virial Ratio 2.00479988
Dispersion correction -0.045041872 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 7.71211 -4.07443 3.63768
y -3.72626 2.15852 -1.56773
z 0.08188 -0.24083 -0.15894
μ [Debye] 10.07648

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.27668826 Eh
Final Single Point Energy -701.32517088
Nuclear Repulsion 864.95519619 Eh
Zero point vibrational energy 0.20903153 Eh
Dispersion correction -0.045041872 Eh
Total enthalpy -701.10125061 Eh
Final Gibbs free energy -701.15201645 Eh

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