GENERAL INFO

Title: /GGG GGG-H_cc_017_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304438
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 1.442772
N1 C8 1.353952
N1 H2 1.008835
C3 C4 1.532003
C3 H6 1.094751
C3 H5 1.090846
C4 O20 1.334716
C4 O7 1.199573
C8 C9 1.532216
C8 O10 1.219360
C9 N11 1.452401
C9 H12 1.090869
C9 H13 1.085768
N11 C15 1.330877
N11 H14 1.012505
C15 C16 1.540195
C15 O17 1.228120
C16 N22 1.493574
C16 H19 1.088801
C16 H18 1.087479
O20 H21 0.963120
N22 H24 1.065003
N22 H23 1.017493
N22 H25 1.016486

Total SCF energy

Value Units
Total Energy -701.28918997 Eh
Nuclear Repulsion 853.68767901 Eh
Electronic Energy -1554.97686897 Eh
One Electron Energy -2636.25986093 Eh
Two Electron Energy 1081.28299195 Eh
Potential Energy -1399.23277122 Eh
Kinetic Energy 697.94358126 Eh
Virial Ratio 2.00479352
Dispersion correction -0.043937612 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 4.29667 -2.48020 1.81646
y -6.90856 4.38270 -2.52587
z 3.25896 -2.15754 1.10142
μ [Debye] 8.38896

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.28918997 Eh
Final Single Point Energy -701.33649453
Nuclear Repulsion 853.68767901 Eh
Zero point vibrational energy 0.20880688 Eh
Dispersion correction -0.043937612 Eh
Total enthalpy -701.11288974 Eh
Final Gibbs free energy -701.16359098 Eh

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