GENERAL INFO

Title: 000182197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 F 3 O 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: -1045.34220658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0394 -2.9504 -0.1999 5.0062

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7299 -84.7838 -78.0717 0.2659 0.0097 -0.5742

JOB |

Energies

Energy Value Units
SCF Done: -1045.34218035 Eh
Zero-point correction 0.170418 Eh
Thermal correction to Energy 0.184357 Eh
Thermal correction to Enthalpy 0.185301 Eh
Thermal correction to Gibbs Free Energy 0.126112 Eh
Sum of electronic and zero-point Energies -1045.171762 Eh
Sum of electronic and thermal Energies -1045.157824 Eh
Sum of electronic and thermal Enthalpies -1045.156879 Eh
Sum of electronic and thermal Free Energies -1045.216069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0045 3.0040 0.0154 5.0060

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5992 -84.6173 -78.0229 0.4099 -0.0077 0.0084

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