GENERAL INFO

Title: /GGG GGG-H_tc_007_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304385
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 1.443204
N1 C8 1.360600
N1 H2 1.008966
C3 C4 1.523920
C3 H6 1.093451
C3 H5 1.088855
C4 O20 1.330726
C4 O7 1.207512
C8 C9 1.533766
C8 O10 1.213806
C9 N11 1.453905
C9 H13 1.089144
C9 H12 1.085304
N11 C15 1.328475
N11 H14 1.010883
C15 C16 1.540768
C15 O17 1.226598
C16 N22 1.492678
C16 H18 1.088220
C16 H19 1.088214
O20 H21 0.967235
N22 H23 1.068437
N22 H25 1.017385
N22 H24 1.016780

Total SCF energy

Value Units
Total Energy -701.29590096 Eh
Nuclear Repulsion 848.79850490 Eh
Electronic Energy -1550.09440586 Eh
One Electron Energy -2626.92258620 Eh
Two Electron Energy 1076.82818034 Eh
Potential Energy -1399.25123226 Eh
Kinetic Energy 697.95533130 Eh
Virial Ratio 2.00478622
Dispersion correction -0.043076419 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 6.01558 -3.13081 2.88476
y -2.35735 0.33368 -2.02368
z -3.06949 1.57174 -1.49775
μ [Debye] 9.73226

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.29590096 Eh
Final Single Point Energy -701.34242722
Nuclear Repulsion 848.7985049 Eh
Zero point vibrational energy 0.2088304 Eh
Dispersion correction -0.043076419 Eh
Total enthalpy -701.1188175 Eh
Final Gibbs free energy -701.16979751 Eh

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