GENERAL INFO

Title: 000171658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 F 3 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: -1081.28314061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0239 -1.4098 0.0007 3.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4345 -83.6007 -76.9262 -1.5198 -0.1663 0.1719

JOB |

Energies

Energy Value Units
SCF Done: -1081.28314495 Eh
Zero-point correction 0.149002 Eh
Thermal correction to Energy 0.163042 Eh
Thermal correction to Enthalpy 0.163986 Eh
Thermal correction to Gibbs Free Energy 0.103047 Eh
Sum of electronic and zero-point Energies -1081.134143 Eh
Sum of electronic and thermal Energies -1081.120103 Eh
Sum of electronic and thermal Enthalpies -1081.119159 Eh
Sum of electronic and thermal Free Energies -1081.180098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0266 -1.4039 -0.0118 3.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1212 -83.8810 -76.9232 -1.7557 -0.1761 0.1067

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