GENERAL INFO

Title: NG_neut_C00_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313893
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 1.437115
O1 N10 1.403845
O2 C14 1.428411
O2 N11 1.412399
O3 C15 1.433132
O3 N12 1.408676
O4 N10 1.200257
O5 N10 1.186387
O6 N11 1.195120
O7 N12 1.197867
O8 N11 1.189107
O9 N12 1.187814
C13 C15 1.521681
C13 C14 1.520796
C13 H16 1.090756
C14 H18 1.090597
C14 H17 1.087004
C15 H20 1.090834
C15 H19 1.086204

Total SCF energy

Value Units
Total Energy -958.74000870 Eh
Nuclear Repulsion 1142.40124970 Eh
Electronic Energy -2101.14125840 Eh
One Electron Energy -3581.75781508 Eh
Two Electron Energy 1480.61655668 Eh
Potential Energy -1914.15669537 Eh
Kinetic Energy 955.41668667 Eh
Virial Ratio 2.00347840
Dispersion correction -0.033275242 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.80785 1.35468 -0.45317
y 4.80952 -3.54881 1.26071
z 6.41767 -4.71375 1.70392
μ [Debye] 5.50938

Quadrupole moment

NUC ELEC TOTAL
xx 1245.60237 -1313.12666 -0.41598
yy -0.78050 .46667 1241.61653
zz -1309.00072 -0.88892 0.24076
xy -0.38969 445.08587 -508.25500
xz -0.19 0.57 0.79
yz 505.59117 -508.03835 1
1/3 trace 413.81377
Anisotropy 1522.105056

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -958.7400087 Eh
Final Single Point Energy -958.77604524
Nuclear Repulsion 1142.4012497 Eh
Zero point vibrational energy 0.12826805 Eh
Dispersion correction -0.033275242 Eh
Total enthalpy -958.63047114 Eh
Final Gibbs free energy -958.68549991 Eh

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