GENERAL INFO

Title: 000145169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 F 4 O 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: -1182.53084635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2007 -1.9345 0.1981 6.4985

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5338 -95.8313 -89.8980 2.2137 -4.8847 2.5380

JOB |

Energies

Energy Value Units
SCF Done: -1182.53089988 Eh
Zero-point correction 0.166013 Eh
Thermal correction to Energy 0.181903 Eh
Thermal correction to Enthalpy 0.182848 Eh
Thermal correction to Gibbs Free Energy 0.121641 Eh
Sum of electronic and zero-point Energies -1182.364887 Eh
Sum of electronic and thermal Energies -1182.348997 Eh
Sum of electronic and thermal Enthalpies -1182.348052 Eh
Sum of electronic and thermal Free Energies -1182.409259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3175 -1.5204 0.0836 6.4984

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6419 -96.4569 -89.6669 -4.9421 -3.9025 0.4373

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