GENERAL INFO

Title: /vacuum/complexes shyh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 11 O 5 S 1 Y 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: -818.924791230 Eh
Zero-point correction 0.131990 Eh
Thermal correction to Energy 0.149685 Eh
Thermal correction to Enthalpy 0.150629 Eh
Thermal correction to Gibbs Free Energy 0.085784 Eh
Sum of electronic and zero-point Energies -818.792801 Eh
Sum of electronic and thermal Energies -818.775107 Eh
Sum of electronic and thermal Enthalpies -818.774162 Eh
Sum of electronic and thermal Free Energies -818.839008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9682 -0.3158 -0.0065 7.9744

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5512 -21.2031 -21.3647 -0.2555 -0.1371 0.0876

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