GENERAL INFO

Title: /GGG GGG-H_cc_030_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304427
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 1.448952
N1 C8 1.366478
N1 H2 1.010097
C3 C4 1.524599
C3 H6 1.088864
C3 H5 1.087558
C4 O20 1.322268
C4 O7 1.215798
C8 C9 1.532782
C8 O10 1.210234
C9 N11 1.456042
C9 H13 1.091376
C9 H12 1.083387
N11 C15 1.337194
N11 H14 1.013826
C15 C16 1.536245
C15 O17 1.222684
C16 N22 1.490766
C16 H19 1.089965
C16 H18 1.081845
O20 H21 0.967823
N22 H24 1.038286
N22 H23 1.026123
N22 H25 1.016921

Total SCF energy

Value Units
Total Energy -701.29016916 Eh
Nuclear Repulsion 871.72319217 Eh
Electronic Energy -1573.01336133 Eh
One Electron Energy -2671.24348565 Eh
Two Electron Energy 1098.23012432 Eh
Potential Energy -1399.24636408 Eh
Kinetic Energy 697.95619492 Eh
Virial Ratio 2.00477677
Dispersion correction -0.044093625 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 4.78694 -1.86913 2.91781
y -6.21262 3.81229 -2.40033
z 3.19186 -2.84918 0.34269
μ [Debye] 9.64298

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.29016916 Eh
Final Single Point Energy -701.33750571
Nuclear Repulsion 871.72319217 Eh
Zero point vibrational energy 0.20997942 Eh
Dispersion correction -0.044093625 Eh
Total enthalpy -701.11218086 Eh
Final Gibbs free energy -701.16288053 Eh

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