GENERAL INFO

Title: /GGG GGG-H_tc_036_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304357
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 1.441874
N1 C8 1.348821
N1 H2 1.008186
C3 C4 1.524428
C3 H6 1.093207
C3 H5 1.089009
C4 O20 1.336658
C4 O7 1.201116
C8 C9 1.529311
C8 O10 1.219343
C9 N11 1.450135
C9 H12 1.092698
C9 H13 1.089669
N11 C15 1.315408
N11 H14 1.018128
C15 C16 1.542576
C15 O17 1.232515
C16 N22 1.493203
C16 H18 1.088099
C16 H19 1.088072
O20 H21 0.967043
N22 H24 1.069099
N22 H23 1.017184
N22 H25 1.017103

Total SCF energy

Value Units
Total Energy -701.27967039 Eh
Nuclear Repulsion 858.56500596 Eh
Electronic Energy -1559.84467636 Eh
One Electron Energy -2645.99195733 Eh
Two Electron Energy 1086.14728097 Eh
Potential Energy -1399.22476102 Eh
Kinetic Energy 697.94509063 Eh
Virial Ratio 2.00477771
Dispersion correction -0.041379377 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 6.32540 -3.32905 2.99636
y -7.88696 4.42972 -3.45724
z -3.13149 1.02328 -2.10821
μ [Debye] 12.80400

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.27967039 Eh
Final Single Point Energy -701.34431078
Nuclear Repulsion 858.56500596 Eh
Zero point vibrational energy 0.20797824 Eh
Dispersion correction -0.041379377 Eh
Total enthalpy -701.10245536 Eh
Final Gibbs free energy -701.15387793 Eh

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