GENERAL INFO

Title: /vacuum/complexes h2ooso3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 2 O 4 Os 1
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -391.879584171 Eh
Zero-point correction 0.033311 Eh
Thermal correction to Energy 0.040082 Eh
Thermal correction to Enthalpy 0.041026 Eh
Thermal correction to Gibbs Free Energy 0.000671 Eh
Sum of electronic and zero-point Energies -391.846274 Eh
Sum of electronic and thermal Energies -391.839502 Eh
Sum of electronic and thermal Enthalpies -391.838558 Eh
Sum of electronic and thermal Free Energies -391.878913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7362 -0.0025 0.3172 7.7427

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.3868 -33.9443 -38.2522 -0.0054 0.9322 -0.0006

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