GENERAL INFO

Title: cp2-me2oso3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C5H6O3Os
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: -509.687332316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0875 0.0069 0.0340 12.0876

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.9384 -44.6403 -61.0576 -0.0024 0.0379 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -509.687332316 Eh
Zero-point correction 0.099686 Eh
Thermal correction to Energy 0.111073 Eh
Thermal correction to Enthalpy 0.112017 Eh
Thermal correction to Gibbs Free Energy 0.058135 Eh
Sum of electronic and zero-point Energies -509.587647 Eh
Sum of electronic and thermal Energies -509.576259 Eh
Sum of electronic and thermal Enthalpies -509.575315 Eh
Sum of electronic and thermal Free Energies -509.629198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0875 0.0069 0.0340 12.0876

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.9384 -44.6403 -61.0576 -0.0024 0.0379 0.0014

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