GENERAL INFO

Title: /GGG GGG-H_tc_008_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304384
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 1.441928
N1 C8 1.348813
N1 H2 1.008199
C3 C4 1.524430
C3 H5 1.093201
C3 H6 1.089011
C4 O20 1.336678
C4 O7 1.201094
C8 C9 1.529419
C8 O10 1.219375
C9 N11 1.450150
C9 H12 1.092663
C9 H13 1.089716
N11 C15 1.315399
N11 H14 1.018149
C15 C16 1.542633
C15 O17 1.232518
C16 N22 1.493213
C16 H19 1.088102
C16 H18 1.088055
O20 H21 0.967041
N22 H24 1.069120
N22 H25 1.017183
N22 H23 1.017107

Total SCF energy

Value Units
Total Energy -701.29915979 Eh
Nuclear Repulsion 820.18033399 Eh
Electronic Energy -1521.47949378 Eh
One Electron Energy -2569.82572146 Eh
Two Electron Energy 1048.34622768 Eh
Potential Energy -1399.24118412 Eh
Kinetic Energy 697.94202433 Eh
Virial Ratio 2.00481005
Dispersion correction -0.041372769 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 9.11180 -4.59402 4.51779
y -4.27067 2.23282 -2.03785
z -3.35055 2.41242 -0.93813
μ [Debye] 12.82117

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.29915979 Eh
Final Single Point Energy -701.34430852
Nuclear Repulsion 820.18033399 Eh
Zero point vibrational energy 0.20797379 Eh
Dispersion correction -0.041372769 Eh
Total enthalpy -701.12118898 Eh
Final Gibbs free energy -701.17265758 Eh

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