GENERAL INFO

Title: 1NG_NO3_C02_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313959
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 1.524919
C1 O9 1.456908
C1 H3 1.088002
C1 H2 1.087827
C4 C6 1.533140
C4 O13 1.405661
C4 H5 1.095022
C6 O15 1.406523
C6 H7 1.097576
C6 H8 1.096550
O9 N10 1.361761
N10 O11 1.206974
N10 O12 1.201723
O13 H14 0.980491
O15 H16 0.981500
O17 N20 1.259132
O18 N20 1.256599
O19 N20 1.226511

Total SCF energy

Value Units
Total Energy -830.16754493 Eh
Nuclear Repulsion 871.92520382 Eh
Electronic Energy -1702.09274876 Eh
One Electron Energy -2885.19714044 Eh
Two Electron Energy 1183.10439168 Eh
Potential Energy -1657.43158739 Eh
Kinetic Energy 827.26404246 Eh
Virial Ratio 2.00350977
Dispersion correction -0.029436723 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -3.85782 1.74907 -2.10875
y -2.51507 0.81254 -1.70253
z -5.71696 6.61025 0.89329
μ [Debye] 7.25345

Quadrupole moment

NUC ELEC TOTAL
xx 946.84931 -1021.47149 .51916
yy .65872 -0.54458 1021.28230
zz -1098.59439 0.69308 0.04837
xy 0.71924 1181.67381 -1257.83952
xz -0.50 0.75 0.43
yz 833.20195 -848.59178 0
1/3 trace 340.61661
Anisotropy 2406.017353

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -830.16754493 Eh
Final Single Point Energy -830.19743379
Nuclear Repulsion 871.92520382 Eh
Zero point vibrational energy 0.14013436 Eh
Dispersion correction -0.029436723 Eh
Total enthalpy -830.04254077 Eh
Final Gibbs free energy -830.09717762 Eh

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