GENERAL INFO

Title: /vacuum/complexes sih3-oso3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 O 3 Os 1 Si 1
Calculation type: Single point TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -607.355942387 Eh
Zero-point correction 0.034528 Eh
Thermal correction to Energy 0.042063 Eh
Thermal correction to Enthalpy 0.043007 Eh
Thermal correction to Gibbs Free Energy 0.001033 Eh
Sum of electronic and zero-point Energies -607.321414 Eh
Sum of electronic and thermal Energies -607.313880 Eh
Sum of electronic and thermal Enthalpies -607.312936 Eh
Sum of electronic and thermal Free Energies -607.354909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2402 -0.0029 0.0000 5.2402

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.9344 -51.6182 -51.6126 0.0129 -0.0002 0.0001

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