GENERAL INFO

Title: NG_neut_C05_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313888
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 1.439129
O1 N10 1.401379
O2 C14 1.432260
O2 N11 1.396967
O3 C15 1.434414
O3 N12 1.408003
O4 N10 1.200677
O5 N10 1.186952
O6 N11 1.203204
O7 N12 1.197586
O8 N11 1.188498
O9 N12 1.188494
C13 C14 1.521204
C13 C15 1.520934
C13 H16 1.089070
C14 H18 1.088495
C14 H17 1.088353
C15 H20 1.090472
C15 H19 1.086091

Total SCF energy

Value Units
Total Energy -958.74112395 Eh
Nuclear Repulsion 1130.30085706 Eh
Electronic Energy -2089.04198101 Eh
One Electron Energy -3557.34488544 Eh
Two Electron Energy 1468.30290443 Eh
Potential Energy -1914.15211939 Eh
Kinetic Energy 955.41099544 Eh
Virial Ratio 2.00348555
Dispersion correction -0.033369427 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.43632 1.78532 -0.65101
y 3.82290 -2.86151 0.96139
z 3.25620 -2.49837 0.75783
μ [Debye] 3.52421

Quadrupole moment

NUC ELEC TOTAL
xx 1184.83215 -1252.20479 .44471
yy .54178 -0.71324 1184.92955
zz -1252.13153 0.84528 -0.51720
xy 0.13418 847.20874 -916.69513
xz -0.29 -0.66 -0.68
yz 425.76386 -427.76382 6
1/3 trace 394.952353
Anisotropy 1981.22283

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -958.74112395 Eh
Final Single Point Energy -958.778197
Nuclear Repulsion 1130.30085706 Eh
Zero point vibrational energy 0.12852174 Eh
Dispersion correction -0.033369427 Eh
Total enthalpy -958.63157875 Eh
Final Gibbs free energy -958.68686144 Eh

Report data Creative Commons License
This HTML file Creative Commons License