GENERAL INFO

Title: /GGG GGG-H_tt_011_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304344
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 1.436274
N1 C8 1.361425
N1 H2 1.006256
C3 C4 1.520295
C3 H6 1.091614
C3 H5 1.089522
C4 O20 1.321404
C4 O7 1.217808
C8 C9 1.528644
C8 O10 1.213390
C9 N11 1.465764
C9 H12 1.087761
C9 H13 1.086580
N11 C15 1.338065
N11 H14 1.007873
C15 C16 1.531804
C15 O17 1.222291
C16 N22 1.491435
C16 H18 1.089709
C16 H19 1.087902
O20 H21 0.966869
N22 H25 1.036028
N22 H24 1.028980
N22 H23 1.017104

Total SCF energy

Value Units
Total Energy -701.30632299 Eh
Nuclear Repulsion 883.76082402 Eh
Electronic Energy -1585.06714701 Eh
One Electron Energy -2695.85407179 Eh
Two Electron Energy 1110.78692478 Eh
Potential Energy -1399.28549018 Eh
Kinetic Energy 697.97916719 Eh
Virial Ratio 2.00476684
Dispersion correction -0.044920967 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 4.22973 -1.40891 2.82082
y -3.05709 1.06378 -1.99331
z -4.06493 2.80750 -1.25742
μ [Debye] 9.34310

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.30632299 Eh
Final Single Point Energy -701.35501614
Nuclear Repulsion 883.76082402 Eh
Zero point vibrational energy 0.20978172 Eh
Dispersion correction -0.044920967 Eh
Total enthalpy -701.12923493 Eh
Final Gibbs free energy -701.17954142 Eh

Report data Creative Commons License
This HTML file Creative Commons License