GENERAL INFO

Title: 000185088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 F 3 O 2 P 1 S 1
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: -1424.20875675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5644 -2.0537 -1.9648 2.8977

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9750 -89.1718 -96.6008 11.9914 -4.7566 9.1419

JOB |

Energies

Energy Value Units
SCF Done: -1424.20863921 Eh
Zero-point correction 0.180869 Eh
Thermal correction to Energy 0.197169 Eh
Thermal correction to Enthalpy 0.198113 Eh
Thermal correction to Gibbs Free Energy 0.134826 Eh
Sum of electronic and zero-point Energies -1424.027770 Eh
Sum of electronic and thermal Energies -1424.011471 Eh
Sum of electronic and thermal Enthalpies -1424.010526 Eh
Sum of electronic and thermal Free Energies -1424.073813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0877 1.7872 2.2790 2.8975

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8806 -93.7290 -93.9155 -13.8852 3.4402 7.0696

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