GENERAL INFO

Title: aimnme2-oso32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C5H8N2O3Os
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -620.536923926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.6675 1.5419 0.0188 13.7543

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.3253 -50.5471 -76.2736 0.5479 -0.0896 -0.0125

JOB |

Energies

Energy Value Units
SCF Done: -620.536923926 Eh
Zero-point correction 0.139558 Eh
Thermal correction to Energy 0.151799 Eh
Thermal correction to Enthalpy 0.152743 Eh
Thermal correction to Gibbs Free Energy 0.098426 Eh
Sum of electronic and zero-point Energies -620.397366 Eh
Sum of electronic and thermal Energies -620.385125 Eh
Sum of electronic and thermal Enthalpies -620.384181 Eh
Sum of electronic and thermal Free Energies -620.438498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.6675 1.5419 0.0188 13.7543

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.3253 -50.5471 -76.2736 0.5479 -0.0896 -0.0125

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