GENERAL INFO

Title: NG_neut_C02_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313891
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: C3H5N3O9
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 0

Bond distances

Atom1 Atom2 Distance
O1 C13 1.438173
O1 N10 1.401716
O2 C14 1.432758
O2 N11 1.409329
O3 C15 1.434433
O3 N12 1.394801
O4 N10 1.200646
O5 N10 1.186642
O6 N11 1.197684
O7 N12 1.200487
O8 N11 1.187906
O9 N12 1.190012
C13 C14 1.522037
C13 C15 1.516834
C13 H16 1.090586
C14 H17 1.090496
C14 H18 1.086217
C15 H19 1.090986
C15 H20 1.088850

Total SCF energy

Value Units
Total Energy -958.74148713 Eh
Nuclear Repulsion 1114.99522769 Eh
Electronic Energy -2073.73671482 Eh
One Electron Energy -3526.68552555 Eh
Two Electron Energy 1452.94881072 Eh
Potential Energy -1914.16272387 Eh
Kinetic Energy 955.42123674 Eh
Virial Ratio 2.00347517
Dispersion correction -0.032707114 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.90260 2.85881 -1.04378
y 0.88060 -0.79995 0.08065
z 5.14188 -3.79968 1.34221
μ [Debye] 4.32666

Quadrupole moment

NUC ELEC TOTAL
xx 1400.10201 -1467.83985 .57607
yy .63105 .51953 1248.33345
zz -1320.42933 0.55213 -0.76909
xy 0.32195 732.07778 -796.48964
xz -0.60 -0.10 0.79
yz 470.40871 -471.98091 2
1/3 trace 416.04681
Anisotropy 1860.585885

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -958.74148713 Eh
Final Single Point Energy -958.77695926
Nuclear Repulsion 1114.99522769 Eh
Zero point vibrational energy 0.12831939 Eh
Dispersion correction -0.032707114 Eh
Total enthalpy -958.63126198 Eh
Final Gibbs free energy -958.68678176 Eh

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