GENERAL INFO

Title: /vacuum/complexes h2soso3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 2 O 3 Os 1 S 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -714.877852624 Eh
Zero-point correction 0.028341 Eh
Thermal correction to Energy 0.035253 Eh
Thermal correction to Enthalpy 0.036197 Eh
Thermal correction to Gibbs Free Energy -0.004718 Eh
Sum of electronic and zero-point Energies -714.849512 Eh
Sum of electronic and thermal Energies -714.842600 Eh
Sum of electronic and thermal Enthalpies -714.841656 Eh
Sum of electronic and thermal Free Energies -714.882571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3715 0.0000 1.6332 8.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.1657 -42.0322 -44.0718 0.0000 -4.7545 0.0000

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