GENERAL INFO

Title: 000104806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: N 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -280.000661724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4358 -0.1197 0.0000 1.4408

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.8741 -25.0673 -22.5157 0.6496 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -280.000654280 Eh
Zero-point correction 0.008973 Eh
Thermal correction to Energy 0.013221 Eh
Thermal correction to Enthalpy 0.014165 Eh
Thermal correction to Gibbs Free Energy -0.017289 Eh
Sum of electronic and zero-point Energies -279.991681 Eh
Sum of electronic and thermal Energies -279.987433 Eh
Sum of electronic and thermal Enthalpies -279.986489 Eh
Sum of electronic and thermal Free Energies -280.017943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0356 -0.8664 0.0000 1.3503

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3449 -31.5436 -22.5157 -6.4060 0.0000 0.0000

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