GENERAL INFO

Title: /GGG GGG-H_tc_000_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304392
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 1.447999
N1 C8 1.389176
N1 H2 1.010118
C3 C4 1.523674
C3 H5 1.091908
C3 H6 1.090606
C4 O20 1.323964
C4 O7 1.211494
C8 C9 1.531559
C8 O10 1.203562
C9 N11 1.456983
C9 H13 1.090773
C9 H12 1.088507
N11 C15 1.343481
N11 H14 1.007314
C15 C16 1.532278
C15 O17 1.218384
C16 N22 1.489858
C16 H19 1.090030
C16 H18 1.088302
O20 H21 0.971509
N22 H25 1.035249
N22 H23 1.029328
N22 H24 1.017289

Total SCF energy

Value Units
Total Energy -701.29311860 Eh
Nuclear Repulsion 900.02489753 Eh
Electronic Energy -1601.31801613 Eh
One Electron Energy -2727.29390018 Eh
Two Electron Energy 1125.97588405 Eh
Potential Energy -1399.25226388 Eh
Kinetic Energy 697.95914527 Eh
Virial Ratio 2.00477675
Dispersion correction -0.047271730 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 5.68560 -3.10220 2.58340
y -3.01365 1.00011 -2.01354
z 2.29585 -1.70182 0.59403
μ [Debye] 8.46123

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.2931186 Eh
Final Single Point Energy -701.34437434
Nuclear Repulsion 900.02489753 Eh
Zero point vibrational energy 0.2097548 Eh
Dispersion correction -0.047271730 Eh
Total enthalpy -701.11928349 Eh
Final Gibbs free energy -701.16905797 Eh

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