GENERAL INFO

Title: 000185083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 F 3 O 1 P 1 S 2
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: -1747.06162767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6639 -1.6292 -1.9682 2.6399

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6406 -99.1212 -103.3921 12.3148 -3.0921 9.3266

JOB |

Energies

Energy Value Units
SCF Done: -1747.06156442 Eh
Zero-point correction 0.179483 Eh
Thermal correction to Energy 0.196981 Eh
Thermal correction to Enthalpy 0.197925 Eh
Thermal correction to Gibbs Free Energy 0.131255 Eh
Sum of electronic and zero-point Energies -1746.882081 Eh
Sum of electronic and thermal Energies -1746.864584 Eh
Sum of electronic and thermal Enthalpies -1746.863639 Eh
Sum of electronic and thermal Free Energies -1746.930309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1035 1.0449 2.4218 2.6396

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7928 -103.9414 -99.5008 -14.6047 -0.0785 5.7206

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