GENERAL INFO

Title: 000146089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 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: -1202.34631860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0270 -0.3296 1.4044 5.2299

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9369 -110.4100 -105.2195 5.1319 -3.9546 2.3795

JOB |

Energies

Energy Value Units
SCF Done: -1202.34632539 Eh
Zero-point correction 0.282013 Eh
Thermal correction to Energy 0.301384 Eh
Thermal correction to Enthalpy 0.302329 Eh
Thermal correction to Gibbs Free Energy 0.229638 Eh
Sum of electronic and zero-point Energies -1202.064312 Eh
Sum of electronic and thermal Energies -1202.044941 Eh
Sum of electronic and thermal Enthalpies -1202.043997 Eh
Sum of electronic and thermal Free Energies -1202.116687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0305 -0.2219 1.4129 5.2298

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4561 -110.1236 -105.3272 4.2305 -4.0512 2.2519

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