GENERAL INFO

Title: 000136653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 F 3 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: -966.633047463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5285 -1.2049 -0.0001 3.7286

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5232 -60.8523 -74.9865 -5.2127 -0.0080 0.0168

JOB |

Energies

Energy Value Units
SCF Done: -966.633048101 Eh
Zero-point correction 0.100206 Eh
Thermal correction to Energy 0.109476 Eh
Thermal correction to Enthalpy 0.110420 Eh
Thermal correction to Gibbs Free Energy 0.065174 Eh
Sum of electronic and zero-point Energies -966.532842 Eh
Sum of electronic and thermal Energies -966.523572 Eh
Sum of electronic and thermal Enthalpies -966.522628 Eh
Sum of electronic and thermal Free Energies -966.567874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5380 1.1768 0.0002 3.7286

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4698 -60.9361 -74.9865 -4.9832 0.0001 0.0010

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