GENERAL INFO

Title: /vacuum/complexes irush4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 4 I 1 Ru 1 S 4
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1701.75138900 Eh
Zero-point correction 0.039500 Eh
Thermal correction to Energy 0.051209 Eh
Thermal correction to Enthalpy 0.052153 Eh
Thermal correction to Gibbs Free Energy -0.002263 Eh
Sum of electronic and zero-point Energies -1701.711889 Eh
Sum of electronic and thermal Energies -1701.700180 Eh
Sum of electronic and thermal Enthalpies -1701.699236 Eh
Sum of electronic and thermal Free Energies -1701.753652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3803 -0.8750 0.0002 2.5360

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2264 -106.5476 -109.5718 3.4316 -0.0005 -0.0004

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