GENERAL INFO

Title: 000067943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 F 1 O 3 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: -1150.57791719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9330 -3.0432 1.8118 4.0349

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0249 -119.2167 -101.0554 -17.9683 -7.6339 -0.9800

JOB |

Energies

Energy Value Units
SCF Done: -1150.57792188 Eh
Zero-point correction 0.240257 Eh
Thermal correction to Energy 0.257641 Eh
Thermal correction to Enthalpy 0.258585 Eh
Thermal correction to Gibbs Free Energy 0.190432 Eh
Sum of electronic and zero-point Energies -1150.337664 Eh
Sum of electronic and thermal Energies -1150.320281 Eh
Sum of electronic and thermal Enthalpies -1150.319337 Eh
Sum of electronic and thermal Free Energies -1150.387490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9026 -2.9496 -1.9897 4.0347

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1848 -117.8863 -100.9125 19.8504 -6.4050 -0.2222

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