GENERAL INFO

Title: 000118705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -957.690581137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4849 -1.5400 0.3685 6.6755

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8856 -73.7291 -83.6744 -4.9065 0.2026 3.0157

JOB |

Energies

Energy Value Units
SCF Done: -957.690616101 Eh
Zero-point correction 0.153261 Eh
Thermal correction to Energy 0.165541 Eh
Thermal correction to Enthalpy 0.166486 Eh
Thermal correction to Gibbs Free Energy 0.114751 Eh
Sum of electronic and zero-point Energies -957.537355 Eh
Sum of electronic and thermal Energies -957.525075 Eh
Sum of electronic and thermal Enthalpies -957.524131 Eh
Sum of electronic and thermal Free Energies -957.575866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6596 0.2557 -0.3787 6.6752

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8462 -72.1246 -83.6942 3.1557 -0.7224 2.9024

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