GENERAL INFO

Title: 000163846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -994.466075218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1626 0.0276 4.3762 4.5281

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9355 -80.2630 -90.0825 0.0748 9.9003 -0.0704

JOB |

Energies

Energy Value Units
SCF Done: -994.466077132 Eh
Zero-point correction 0.132697 Eh
Thermal correction to Energy 0.145088 Eh
Thermal correction to Enthalpy 0.146032 Eh
Thermal correction to Gibbs Free Energy 0.093371 Eh
Sum of electronic and zero-point Energies -994.333380 Eh
Sum of electronic and thermal Energies -994.320989 Eh
Sum of electronic and thermal Enthalpies -994.320045 Eh
Sum of electronic and thermal Free Energies -994.372706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2784 -0.0126 -4.3438 4.5281

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2512 -80.2626 -88.9031 -0.0423 -9.6919 -0.0284

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