GENERAL INFO

Title: nh3oso3-corr
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: H3NO3Os
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -372.075677212 Eh
Zero-point correction 0.048781 Eh
Thermal correction to Energy 0.055224 Eh
Thermal correction to Enthalpy 0.056168 Eh
Thermal correction to Gibbs Free Energy 0.016941 Eh
Sum of electronic and zero-point Energies -372.026896 Eh
Sum of electronic and thermal Energies -372.020453 Eh
Sum of electronic and thermal Enthalpies -372.019509 Eh
Sum of electronic and thermal Free Energies -372.058736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5541 -0.0004 0.0094 8.5541

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.6868 -36.6855 -36.6857 0.0009 -0.0218 0.0001

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