GENERAL INFO

Title: 000140779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 1 F 4 N 1 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: -1118.65035246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8877 0.0001 0.0140 1.8878

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0417 -89.7192 -76.5605 0.0002 -0.0708 0.0052

JOB |

Energies

Energy Value Units
SCF Done: -1118.65035242 Eh
Zero-point correction 0.066122 Eh
Thermal correction to Energy 0.077608 Eh
Thermal correction to Enthalpy 0.078553 Eh
Thermal correction to Gibbs Free Energy 0.026473 Eh
Sum of electronic and zero-point Energies -1118.584231 Eh
Sum of electronic and thermal Energies -1118.572744 Eh
Sum of electronic and thermal Enthalpies -1118.571800 Eh
Sum of electronic and thermal Free Energies -1118.623880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8878 0.0011 -0.0018 1.8878

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7216 -89.7192 -76.5617 0.0057 -0.0079 0.0001

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