GENERAL INFO

Title: 1NG_NO3_C00_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313961
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: C3H7N2O8
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 -1

Bond distances

Atom1 Atom2 Distance
C1 C4 1.527806
C1 O9 1.459220
C1 H2 1.089030
C1 H3 1.087591
C4 C6 1.530095
C4 O13 1.410659
C4 H5 1.094477
C6 O15 1.409917
C6 H7 1.098953
C6 H8 1.095034
O9 N10 1.360520
N10 O11 1.207376
N10 O12 1.202518
O13 H14 0.976855
O15 H16 0.976811
O17 N20 1.238935
O18 N20 1.278929
O19 N20 1.226725

Total SCF energy

Value Units
Total Energy -830.16081798 Eh
Nuclear Repulsion 887.17751486 Eh
Electronic Energy -1717.33833284 Eh
One Electron Energy -2915.69041489 Eh
Two Electron Energy 1198.35208205 Eh
Potential Energy -1657.71204543 Eh
Kinetic Energy 827.55122744 Eh
Virial Ratio 2.00315339
Dispersion correction -0.029759744 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -2.50032 0.64881 -1.85151
y -0.80376 -1.12255 -1.92630
z -7.28145 7.08816 -0.19329
μ [Debye] 6.80902

Quadrupole moment

NUC ELEC TOTAL
xx 920.36626 -994.85226 .56343
yy .80543 -0.18396 1462.59317
zz -1548.56949 0.49320 -0.14927
xy 0.85701 627.42308 -693.55012
xz 0.66 -0.57 -0.48
yz 969.89802 -986.76001 2
1/3 trace 487.66911
Anisotropy 1892.517227

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -830.16081798 Eh
Final Single Point Energy -830.19536609
Nuclear Repulsion 887.17751486 Eh
Zero point vibrational energy 0.14008443 Eh
Dispersion correction -0.029759744 Eh
Total enthalpy -830.04040677 Eh
Final Gibbs free energy -830.08668126 Eh

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