GENERAL INFO

Title: 000067994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -918.434725854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0963 0.0154 4.4081 4.8812

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2006 -69.5073 -72.1792 0.0521 13.2032 -0.0325

JOB |

Energies

Energy Value Units
SCF Done: -918.434731536 Eh
Zero-point correction 0.124427 Eh
Thermal correction to Energy 0.135515 Eh
Thermal correction to Enthalpy 0.136460 Eh
Thermal correction to Gibbs Free Energy 0.087036 Eh
Sum of electronic and zero-point Energies -918.310305 Eh
Sum of electronic and thermal Energies -918.299216 Eh
Sum of electronic and thermal Enthalpies -918.298272 Eh
Sum of electronic and thermal Free Energies -918.347695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0236 -0.0051 4.4420 4.8812

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6872 -69.5070 -72.6950 -0.0158 12.2303 -0.0096

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