GENERAL INFO

Title: /GGG GGG-H_tt_009_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304346
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 1.436273
N1 C8 1.361424
N1 H2 1.006257
C3 C4 1.520295
C3 H6 1.091613
C3 H5 1.089522
C4 O20 1.321403
C4 O7 1.217808
C8 C9 1.528645
C8 O10 1.213390
C9 N11 1.465765
C9 H13 1.087761
C9 H12 1.086579
N11 C15 1.338065
N11 H14 1.007873
C15 C16 1.531804
C15 O17 1.222290
C16 N22 1.491435
C16 H18 1.089709
C16 H19 1.087901
O20 H21 0.966870
N22 H24 1.036028
N22 H25 1.028979
N22 H23 1.017105

Total SCF energy

Value Units
Total Energy -701.30632302 Eh
Nuclear Repulsion 883.70948171 Eh
Electronic Energy -1585.01580473 Eh
One Electron Energy -2695.74946502 Eh
Two Electron Energy 1110.73366029 Eh
Potential Energy -1399.28532972 Eh
Kinetic Energy 697.97900670 Eh
Virial Ratio 2.00476707
Dispersion correction -0.044920920 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 4.23069 -1.40981 2.82087
y -3.05846 1.06442 -1.99404
z 4.06277 -2.80677 1.25599
μ [Debye] 9.34299

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.30632302 Eh
Final Single Point Energy -701.35501613
Nuclear Repulsion 883.70948171 Eh
Zero point vibrational energy 0.20978169 Eh
Dispersion correction -0.044920920 Eh
Total enthalpy -701.12923311 Eh
Final Gibbs free energy -701.17954035 Eh

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