GENERAL INFO

Title: /GGG GGG-H_tc_028_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304364
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 1.448244
N1 C8 1.380663
N1 H2 1.008997
C3 C4 1.526475
C3 H5 1.092150
C3 H6 1.090658
C4 O20 1.330090
C4 O7 1.206135
C8 C9 1.536908
C8 O10 1.205823
C9 N11 1.461088
C9 H12 1.091638
C9 H13 1.087010
N11 C15 1.325348
N11 H14 1.015845
C15 C16 1.543643
C15 O17 1.227137
C16 N22 1.493568
C16 H19 1.088224
C16 H18 1.088220
O20 H21 0.965545
N22 H24 1.065426
N22 H25 1.017593
N22 H23 1.017366

Total SCF energy

Value Units
Total Energy -701.27561430 Eh
Nuclear Repulsion 857.29205371 Eh
Electronic Energy -1558.56766802 Eh
One Electron Energy -2642.76618661 Eh
Two Electron Energy 1084.19851859 Eh
Potential Energy -1399.20090475 Eh
Kinetic Energy 697.92529045 Eh
Virial Ratio 2.00480040
Dispersion correction -0.043813639 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 8.21027 -4.22528 3.98499
y -5.46891 2.78334 -2.68557
z 0.00191 -0.07889 -0.07699
μ [Debye] 12.21607

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.2756143 Eh
Final Single Point Energy -701.3230727
Nuclear Repulsion 857.29205371 Eh
Zero point vibrational energy 0.20859495 Eh
Dispersion correction -0.043813639 Eh
Total enthalpy -701.09944367 Eh
Final Gibbs free energy -701.15042567 Eh

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