GENERAL INFO

Title: imno22nme2-oso3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C5H6N4O7Os
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: -1029.44279300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6853 0.4944 0.0821 0.8491

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8074 -77.0477 -106.0833 -1.0056 -0.2596 3.6900

JOB |

Energies

Energy Value Units
SCF Done: -1029.44279300 Eh
Zero-point correction 0.142031 Eh
Thermal correction to Energy 0.159782 Eh
Thermal correction to Enthalpy 0.160727 Eh
Thermal correction to Gibbs Free Energy 0.093030 Eh
Sum of electronic and zero-point Energies -1029.300762 Eh
Sum of electronic and thermal Energies -1029.283011 Eh
Sum of electronic and thermal Enthalpies -1029.282066 Eh
Sum of electronic and thermal Free Energies -1029.349763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6854 0.4944 0.0821 0.8491

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8074 -77.0477 -106.0833 -1.0056 -0.2596 3.6900

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