GENERAL INFO

Title: /GGG GGG-H_tt_024_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304333
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 1.450111
N1 C8 1.332869
N1 H2 1.005929
C3 C4 1.522259
C3 H5 1.090300
C3 H6 1.088269
C4 O20 1.345993
C4 O7 1.196230
C8 C9 1.538559
C8 O10 1.234375
C9 N11 1.446295
C9 H12 1.090007
C9 H13 1.089667
N11 C15 1.358102
N11 H14 1.006676
C15 C16 1.529952
C15 O17 1.211247
C16 N22 1.504388
C16 H18 1.088036
C16 H19 1.087580
O20 H21 0.966880
N22 H23 1.047568
N22 H24 1.022285
N22 H25 1.018084

Total SCF energy

Value Units
Total Energy -701.29700308 Eh
Nuclear Repulsion 845.42690959 Eh
Electronic Energy -1546.72391267 Eh
One Electron Energy -2619.51072665 Eh
Two Electron Energy 1072.78681398 Eh
Potential Energy -1399.26344558 Eh
Kinetic Energy 697.96644250 Eh
Virial Ratio 2.00477181
Dispersion correction -0.043571636 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 3.57633 -2.38435 1.19197
y -3.21816 1.29798 -1.92018
z 4.34742 -2.65397 1.69346
μ [Debye] 7.17835

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.29700308 Eh
Final Single Point Energy -701.34407172
Nuclear Repulsion 845.42690959 Eh
Zero point vibrational energy 0.20945745 Eh
Dispersion correction -0.043571636 Eh
Total enthalpy -701.11850957 Eh
Final Gibbs free energy -701.16956357 Eh

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