GENERAL INFO

Title: 000294292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12F6O3S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1571.54400194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2523 -0.9166 -0.4825 4.3767

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6019 -113.9642 -126.8626 3.6611 0.9837 -0.1116

JOB |

Energies

Energy Value Units
SCF Done: -1571.54399433 Eh
Zero-point correction 0.209185 Eh
Thermal correction to Energy 0.229851 Eh
Thermal correction to Enthalpy 0.230795 Eh
Thermal correction to Gibbs Free Energy 0.160185 Eh
Sum of electronic and zero-point Energies -1571.334810 Eh
Sum of electronic and thermal Energies -1571.314144 Eh
Sum of electronic and thermal Enthalpies -1571.313199 Eh
Sum of electronic and thermal Free Energies -1571.383809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1874 -1.2252 0.3430 4.3764

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2455 -121.0293 -119.2704 3.5220 -1.7712 -6.4587

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