GENERAL INFO

Title: 000067842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 F 2 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: -1209.06593921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0041 -3.9881 -0.0008 3.9881

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3557 -126.2523 -92.5859 -0.0191 -0.0115 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1209.06593920 Eh
Zero-point correction 0.168308 Eh
Thermal correction to Energy 0.183327 Eh
Thermal correction to Enthalpy 0.184271 Eh
Thermal correction to Gibbs Free Energy 0.124050 Eh
Sum of electronic and zero-point Energies -1208.897631 Eh
Sum of electronic and thermal Energies -1208.882612 Eh
Sum of electronic and thermal Enthalpies -1208.881668 Eh
Sum of electronic and thermal Free Energies -1208.941889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 -3.9881 -0.0013 3.9881

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3555 -125.4485 -92.5860 0.0007 -0.0446 -0.0155

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