GENERAL INFO

Title: /vacuum/complexes tiofenoptf5singlete
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 4 F 5 Pt 1 S 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1171.73044452 Eh
Zero-point correction 0.078003 Eh
Thermal correction to Energy 0.091132 Eh
Thermal correction to Enthalpy 0.092076 Eh
Thermal correction to Gibbs Free Energy 0.036586 Eh
Sum of electronic and zero-point Energies -1171.652442 Eh
Sum of electronic and thermal Energies -1171.639313 Eh
Sum of electronic and thermal Enthalpies -1171.638369 Eh
Sum of electronic and thermal Free Energies -1171.693859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6645 0.0401 1.4204 9.7684

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4275 -96.5136 -101.7579 -0.1323 0.9142 -0.0180

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