GENERAL INFO

Title: 000185197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -1276.07162510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6601 -1.1273 -1.9971 4.3192

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0288 -121.6030 -105.9923 5.2046 7.0793 3.3632

JOB |

Energies

Energy Value Units
SCF Done: -1276.07162593 Eh
Zero-point correction 0.249472 Eh
Thermal correction to Energy 0.268644 Eh
Thermal correction to Enthalpy 0.269588 Eh
Thermal correction to Gibbs Free Energy 0.199325 Eh
Sum of electronic and zero-point Energies -1275.822154 Eh
Sum of electronic and thermal Energies -1275.802982 Eh
Sum of electronic and thermal Enthalpies -1275.802038 Eh
Sum of electronic and thermal Free Energies -1275.872301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6284 2.0747 1.0905 4.3196

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5982 -113.7621 -113.7621 -8.2109 -3.2489 8.4815

Report data Creative Commons License
This HTML file Creative Commons License