GENERAL INFO

Title: cp1-h2oso3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C3H2O3Os
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: -430.967931052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6773 0.0012 -0.0546 11.6775

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.8963 -41.8291 -48.9942 0.0059 -0.2512 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -430.967931052 Eh
Zero-point correction 0.044819 Eh
Thermal correction to Energy 0.051732 Eh
Thermal correction to Enthalpy 0.052676 Eh
Thermal correction to Gibbs Free Energy 0.011812 Eh
Sum of electronic and zero-point Energies -430.923112 Eh
Sum of electronic and thermal Energies -430.916199 Eh
Sum of electronic and thermal Enthalpies -430.915255 Eh
Sum of electronic and thermal Free Energies -430.956119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6773 0.0012 -0.0546 11.6775

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.8963 -41.8291 -48.9942 0.0059 -0.2512 -0.0005

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