GENERAL INFO

Title: 000118985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 F 3 N 1 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: -1211.25813395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2227 2.8721 -0.0737 4.3174

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2721 -93.9853 -99.5432 2.9088 -3.9815 3.0295

JOB |

Energies

Energy Value Units
SCF Done: -1211.25813563 Eh
Zero-point correction 0.151991 Eh
Thermal correction to Energy 0.167401 Eh
Thermal correction to Enthalpy 0.168345 Eh
Thermal correction to Gibbs Free Energy 0.106333 Eh
Sum of electronic and zero-point Energies -1211.106144 Eh
Sum of electronic and thermal Energies -1211.090735 Eh
Sum of electronic and thermal Enthalpies -1211.089790 Eh
Sum of electronic and thermal Free Energies -1211.151803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2889 2.7970 -0.0249 4.3175

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3739 -93.2668 -99.4207 1.8246 -3.9831 2.7414

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