GENERAL INFO

Title: NG_neut_C03_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313890
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 1.437091
O1 N10 1.403923
O2 C14 1.428344
O2 N11 1.412541
O3 C15 1.433116
O3 N12 1.408755
O4 N10 1.200317
O5 N10 1.186365
O6 N11 1.195113
O7 N12 1.197842
O8 N11 1.189111
O9 N12 1.187822
C13 C15 1.521617
C13 C14 1.520814
C13 H16 1.090738
C14 H18 1.090584
C14 H17 1.086986
C15 H20 1.090841
C15 H19 1.086228

Total SCF energy

Value Units
Total Energy -958.74000665 Eh
Nuclear Repulsion 1142.36444814 Eh
Electronic Energy -2101.10445479 Eh
One Electron Energy -3581.68442546 Eh
Two Electron Energy 1480.57997067 Eh
Potential Energy -1914.15634975 Eh
Kinetic Energy 955.41634310 Eh
Virial Ratio 2.00347876
Dispersion correction -0.033280242 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.93275 0.71128 -0.22147
y 3.79101 -2.80123 0.98978
z 7.24093 -5.32419 1.91674
μ [Debye] 5.51201

Quadrupole moment

NUC ELEC TOTAL
xx 1226.75947 -1294.33297 -0.37188
yy -0.84240 .38996 1289.46715
zz -1358.32944 -0.92443 0.29783
xy -0.23819 412.49469 -474.09778
xz -0.08 0.44 0.88
yz 499.29938 -501.11961 4
1/3 trace 429.7977
Anisotropy 1528.783108

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -958.74000665 Eh
Final Single Point Energy -958.77604527
Nuclear Repulsion 1142.36444814 Eh
Zero point vibrational energy 0.12827036 Eh
Dispersion correction -0.033280242 Eh
Total enthalpy -958.63046374 Eh
Final Gibbs free energy -958.68549714 Eh

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