GENERAL INFO

Title: 000068011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40748
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: -966.618717014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6612 -0.0005 -0.2197 3.6678

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6998 -63.8856 -72.8347 0.0029 -3.6251 0.0049

JOB |

Energies

Energy Value Units
SCF Done: -966.618706849 Eh
Zero-point correction 0.102423 Eh
Thermal correction to Energy 0.112509 Eh
Thermal correction to Enthalpy 0.113453 Eh
Thermal correction to Gibbs Free Energy 0.064686 Eh
Sum of electronic and zero-point Energies -966.516284 Eh
Sum of electronic and thermal Energies -966.506198 Eh
Sum of electronic and thermal Enthalpies -966.505254 Eh
Sum of electronic and thermal Free Energies -966.554021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6521 -0.0018 0.3370 3.6676

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5474 -63.8858 -73.1192 0.0159 -3.6782 0.0386

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