GENERAL INFO

Title: /vacuum/complexes brrush4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 4 Br 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: -1703.71303144 Eh
Zero-point correction 0.039733 Eh
Thermal correction to Energy 0.051287 Eh
Thermal correction to Enthalpy 0.052231 Eh
Thermal correction to Gibbs Free Energy -0.000736 Eh
Sum of electronic and zero-point Energies -1703.673299 Eh
Sum of electronic and thermal Energies -1703.661745 Eh
Sum of electronic and thermal Enthalpies -1703.660801 Eh
Sum of electronic and thermal Free Energies -1703.713768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5710 -0.8730 0.0751 1.7988

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7358 -100.8362 -103.7462 3.2152 -0.0122 -0.0134

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