GENERAL INFO

Title: /GGG GGG-H_tt_004_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304351
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 1.445109
N1 C8 1.336225
N1 H2 1.006461
C3 C4 1.523374
C3 H6 1.089540
C3 H5 1.089426
C4 O20 1.336433
C4 O7 1.200047
C8 C9 1.537895
C8 O10 1.233173
C9 N11 1.445505
C9 H12 1.089838
C9 H13 1.089773
N11 C15 1.357739
N11 H14 1.006943
C15 C16 1.529794
C15 O17 1.211077
C16 N22 1.504719
C16 H19 1.088099
C16 H18 1.087418
O20 H21 0.966889
N22 H25 1.050503
N22 H24 1.021968
N22 H23 1.017887

Total SCF energy

Value Units
Total Energy -701.30179729 Eh
Nuclear Repulsion 855.18328884 Eh
Electronic Energy -1556.48508614 Eh
One Electron Energy -2639.24639217 Eh
Two Electron Energy 1082.76130603 Eh
Potential Energy -1399.27434476 Eh
Kinetic Energy 697.97254747 Eh
Virial Ratio 2.00476989
Dispersion correction -0.043563654 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 4.69642 -2.93860 1.75781
y -2.59125 0.93386 -1.65739
z -2.61595 2.03366 -0.58229
μ [Debye] 6.31672

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.30179729 Eh
Final Single Point Energy -701.34857533
Nuclear Repulsion 855.18328884 Eh
Zero point vibrational energy 0.20949809 Eh
Dispersion correction -0.043563654 Eh
Total enthalpy -701.12385083 Eh
Final Gibbs free energy -701.17468272 Eh

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