GENERAL INFO

Title: /vacuum/complexes hoso3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 1 O 3 Os 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: -316.594037480 Eh
Zero-point correction 0.017018 Eh
Thermal correction to Energy 0.021513 Eh
Thermal correction to Enthalpy 0.022457 Eh
Thermal correction to Gibbs Free Energy -0.012165 Eh
Sum of electronic and zero-point Energies -316.577019 Eh
Sum of electronic and thermal Energies -316.572525 Eh
Sum of electronic and thermal Enthalpies -316.571581 Eh
Sum of electronic and thermal Free Energies -316.606203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0003 1.4927 1.4927

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0387 -37.0373 -32.6059 0.0000 0.0000 0.0001

Report data Creative Commons License
This HTML file Creative Commons License