GENERAL INFO

Title: pyc4nh-oso32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C5H5NO3Os
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: -563.945456941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.8758 0.0000 0.0187 14.8758

Quadrupole moment

XX YY ZZ XY XZ YZ
11.3619 -51.3893 -70.5299 0.0000 -0.2421 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -563.945456941 Eh
Zero-point correction 0.101632 Eh
Thermal correction to Energy 0.111072 Eh
Thermal correction to Enthalpy 0.112016 Eh
Thermal correction to Gibbs Free Energy 0.063991 Eh
Sum of electronic and zero-point Energies -563.843825 Eh
Sum of electronic and thermal Energies -563.834385 Eh
Sum of electronic and thermal Enthalpies -563.833441 Eh
Sum of electronic and thermal Free Energies -563.881466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.8758 0.0000 0.0186 14.8758

Quadrupole moment

XX YY ZZ XY XZ YZ
11.3619 -51.3893 -70.5299 0.0000 -0.2421 -0.0002

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