GENERAL INFO

Title: /vacuum/complexes frush4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 4 F 1 Ru 1 S 4
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1790.14434946 Eh
Zero-point correction 0.040651 Eh
Thermal correction to Energy 0.051538 Eh
Thermal correction to Enthalpy 0.052482 Eh
Thermal correction to Gibbs Free Energy 0.002794 Eh
Sum of electronic and zero-point Energies -1790.103699 Eh
Sum of electronic and thermal Energies -1790.092812 Eh
Sum of electronic and thermal Enthalpies -1790.091868 Eh
Sum of electronic and thermal Free Energies -1790.141556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6481 0.8107 0.1182 1.8405

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3667 -92.2466 -93.8667 4.1673 -0.5929 0.0174

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