GENERAL INFO

Title: /vacuum/complexes fmosh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 F 1 Mo 1 S 3
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1364.55538653 Eh
Zero-point correction 0.030993 Eh
Thermal correction to Energy 0.039328 Eh
Thermal correction to Enthalpy 0.040272 Eh
Thermal correction to Gibbs Free Energy -0.003421 Eh
Sum of electronic and zero-point Energies -1364.524393 Eh
Sum of electronic and thermal Energies -1364.516058 Eh
Sum of electronic and thermal Enthalpies -1364.515114 Eh
Sum of electronic and thermal Free Energies -1364.558808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1085 -0.0003 -2.0052 2.0081

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4045 -73.5549 -69.0358 -0.0038 1.6043 -0.0051

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