GENERAL INFO

Title: NG_neut_C09_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313884
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: C3H5N3O9
Calculation type: Geometry optimization Minimum
Method: ( 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 1.436602
O1 N10 1.409188
O2 C14 1.430207
O2 N11 1.402458
O3 C15 1.427169
O3 N12 1.412706
O4 N10 1.197953
O5 N10 1.187240
O6 N11 1.201080
O7 N12 1.195878
O8 N11 1.186868
O9 N12 1.188379
C13 C14 1.521482
C13 C15 1.521151
C13 H16 1.087096
C14 H17 1.090304
C14 H18 1.089774
C15 H19 1.090514
C15 H20 1.088465

Total SCF energy

Value Units
Total Energy -958.73979429 Eh
Nuclear Repulsion 1128.70079411 Eh
Electronic Energy -2087.44058840 Eh
One Electron Energy -3554.26390241 Eh
Two Electron Energy 1466.82331400 Eh
Potential Energy -1914.14476632 Eh
Kinetic Energy 955.40497202 Eh
Virial Ratio 2.00349048
Dispersion correction -0.033103163 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.33545 3.20757 -1.12787
y 6.47579 -4.81812 1.65767
z 1.66638 -1.29195 0.37443
μ [Debye] 5.18438

Quadrupole moment

NUC ELEC TOTAL
xx 1555.97106 -1624.35595 -0.70443
yy -0.56748 .42631 1187.79133
zz -1252.90641 0.32218 0.27954
xy 0.90447 453.05782 -520.53330
xz 0.63 -0.77 0.01
yz 830.10190 -837.81084 2
1/3 trace 395.788813
Anisotropy 1491.385411

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -958.73979429 Eh
Nuclear Repulsion 1128.70079411 Eh
Zero point vibrational energy 0.12829133 Eh
Dispersion correction -0.033103163 Eh

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