GENERAL INFO

Title: 000147094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 F 6 N 1 S 2
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: -1642.47156092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0267 -0.0340 -1.0234 1.4501

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7862 -94.3804 -93.3195 -3.5843 -4.0700 4.0139

JOB |

Energies

Energy Value Units
SCF Done: -1642.47156138 Eh
Zero-point correction 0.104961 Eh
Thermal correction to Energy 0.119839 Eh
Thermal correction to Enthalpy 0.120783 Eh
Thermal correction to Gibbs Free Energy 0.060370 Eh
Sum of electronic and zero-point Energies -1642.366600 Eh
Sum of electronic and thermal Energies -1642.351722 Eh
Sum of electronic and thermal Enthalpies -1642.350778 Eh
Sum of electronic and thermal Free Energies -1642.411191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0852 -0.0211 -0.9616 1.4501

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9654 -94.7839 -93.7988 -4.0566 5.0472 -3.3095

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