GENERAL INFO

Title: pyrazc3nme2-oso3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34053
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: -620.496363924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1649 0.2574 -0.0172 13.1674

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.6779 -54.3322 -76.0596 0.2117 0.0795 -0.0200

JOB |

Energies

Energy Value Units
SCF Done: -620.496363924 Eh
Zero-point correction 0.139294 Eh
Thermal correction to Energy 0.151259 Eh
Thermal correction to Enthalpy 0.152203 Eh
Thermal correction to Gibbs Free Energy 0.099459 Eh
Sum of electronic and zero-point Energies -620.357070 Eh
Sum of electronic and thermal Energies -620.345105 Eh
Sum of electronic and thermal Enthalpies -620.344161 Eh
Sum of electronic and thermal Free Energies -620.396905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1649 0.2574 -0.0172 13.1674

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.6779 -54.3322 -76.0596 0.2117 0.0795 -0.0200

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