GENERAL INFO

Title: /GGG GGG-H_cc_006_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304448
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 1.444058
N1 C8 1.347125
N1 H2 1.009258
C3 C4 1.525940
C3 H6 1.092308
C3 H5 1.088956
C4 O20 1.328547
C4 O7 1.206097
C8 C9 1.535993
C8 O10 1.226500
C9 N11 1.444657
C9 H13 1.090307
C9 H12 1.090266
N11 C15 1.349670
N11 H14 1.009249
C15 C16 1.533774
C15 O17 1.214806
C16 N22 1.494929
C16 H19 1.089020
C16 H18 1.086650
O20 H21 0.967656
N22 H23 1.033096
N22 H24 1.026522
N22 H25 1.017561

Total SCF energy

Value Units
Total Energy -701.30238876 Eh
Nuclear Repulsion 873.41856405 Eh
Electronic Energy -1574.72095281 Eh
One Electron Energy -2675.02229185 Eh
Two Electron Energy 1100.30133905 Eh
Potential Energy -1399.27114441 Eh
Kinetic Energy 697.96875565 Eh
Virial Ratio 2.00477619
Dispersion correction -0.045584993 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 1.44614 -0.54676 0.89938
y -0.86288 -0.19871 -1.06159
z 0.21146 -0.37729 -0.16583
μ [Debye] 3.56157

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.30238876 Eh
Final Single Point Energy -701.35127148
Nuclear Repulsion 873.41856405 Eh
Zero point vibrational energy 0.21021319 Eh
Dispersion correction -0.045584993 Eh
Total enthalpy -701.126049 Eh
Final Gibbs free energy -701.17618523 Eh

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