GENERAL INFO

Title: pyrazc3nh2-oso3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C3H4N2O3Os
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: -541.826151482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4805 1.7418 0.0001 13.5926

Quadrupole moment

XX YY ZZ XY XZ YZ
3.3069 -45.9867 -64.4819 -5.2946 -0.0006 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -541.826151482 Eh
Zero-point correction 0.083241 Eh
Thermal correction to Energy 0.092158 Eh
Thermal correction to Enthalpy 0.093103 Eh
Thermal correction to Gibbs Free Energy 0.046373 Eh
Sum of electronic and zero-point Energies -541.742910 Eh
Sum of electronic and thermal Energies -541.733993 Eh
Sum of electronic and thermal Enthalpies -541.733049 Eh
Sum of electronic and thermal Free Energies -541.779778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4805 1.7418 0.0001 13.5926

Quadrupole moment

XX YY ZZ XY XZ YZ
3.3069 -45.9867 -64.4819 -5.2946 -0.0006 0.0000

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