GENERAL INFO

Title: /GGG GGG-H_tc_024_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304368
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 1.443212
N1 C8 1.360596
N1 H2 1.008968
C3 C4 1.523925
C3 H5 1.093449
C3 H6 1.088853
C4 O20 1.330730
C4 O7 1.207509
C8 C9 1.533767
C8 O10 1.213813
C9 N11 1.453901
C9 H13 1.089146
C9 H12 1.085300
N11 C15 1.328493
N11 H14 1.010881
C15 C16 1.540764
C15 O17 1.226592
C16 N22 1.492680
C16 H18 1.088221
C16 H19 1.088214
O20 H21 0.967236
N22 H24 1.068432
N22 H23 1.017384
N22 H25 1.016781

Total SCF energy

Value Units
Total Energy -701.29587942 Eh
Nuclear Repulsion 848.79771759 Eh
Electronic Energy -1550.09359701 Eh
One Electron Energy -2626.91734736 Eh
Two Electron Energy 1076.82375036 Eh
Potential Energy -1399.25097562 Eh
Kinetic Energy 697.95509620 Eh
Virial Ratio 2.00478653
Dispersion correction -0.043077071 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 6.02553 -3.13549 2.89004
y -2.34796 0.32899 -2.01897
z 3.05685 -1.56384 1.49300
μ [Debye] 9.73134

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.29587942 Eh
Final Single Point Energy -701.34242719
Nuclear Repulsion 848.79771759 Eh
Zero point vibrational energy 0.20883048 Eh
Dispersion correction -0.043077071 Eh
Total enthalpy -701.11881919 Eh
Final Gibbs free energy -701.16980353 Eh

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