GENERAL INFO

Title: NG_neut_C01_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313892
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 1.435066
O1 N10 1.401541
O2 C14 1.429846
O2 N11 1.403197
O3 C15 1.427987
O3 N12 1.411968
O4 N10 1.200930
O5 N10 1.185975
O6 N11 1.200042
O7 N12 1.196847
O8 N11 1.187622
O9 N12 1.187958
C13 C15 1.525664
C13 C14 1.523972
C13 H16 1.092909
C14 H17 1.091133
C14 H18 1.086765
C15 H20 1.090659
C15 H19 1.087217

Total SCF energy

Value Units
Total Energy -958.73596161 Eh
Nuclear Repulsion 1159.03123736 Eh
Electronic Energy -2117.76719897 Eh
One Electron Energy -3615.28737540 Eh
Two Electron Energy 1497.52017643 Eh
Potential Energy -1914.14933863 Eh
Kinetic Energy 955.41337702 Eh
Virial Ratio 2.00347764
Dispersion correction -0.033599176 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.35657 0.31078 -0.04579
y 0.95540 -0.68331 0.27208
z 9.44730 -6.93740 2.50990
μ [Debye] 6.41810

Quadrupole moment

NUC ELEC TOTAL
xx 1031.90492 -1097.16964 .27284
yy -0.92563 .26222 1130.49338
zz -1200.00451 -0.96184 -0.26823
xy 0.05394 472.71878 -531.49326
xz -0.02 0.26 0.96
yz 200.69787 -199.20591 0
1/3 trace 376.832663
Anisotropy 1457.898594

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -958.73596161 Eh
Final Single Point Energy -958.77211144
Nuclear Repulsion 1159.03123736 Eh
Zero point vibrational energy 0.12826043 Eh
Dispersion correction -0.033599176 Eh
Total enthalpy -958.62660515 Eh
Final Gibbs free energy -958.68177335 Eh

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