GENERAL INFO

Title: 000144805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 F 1 O 2 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: -995.722982815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2802 -2.4350 3.9635 5.1805

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2642 -77.7070 -90.1068 9.8470 -18.0319 0.0938

JOB |

Energies

Energy Value Units
SCF Done: -995.722978016 Eh
Zero-point correction 0.157172 Eh
Thermal correction to Energy 0.170476 Eh
Thermal correction to Enthalpy 0.171420 Eh
Thermal correction to Gibbs Free Energy 0.116164 Eh
Sum of electronic and zero-point Energies -995.565806 Eh
Sum of electronic and thermal Energies -995.552502 Eh
Sum of electronic and thermal Enthalpies -995.551558 Eh
Sum of electronic and thermal Free Energies -995.606814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3947 -1.4798 4.3491 5.1807

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3804 -79.2889 -87.1303 5.7277 -17.4821 -1.8465

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