GENERAL INFO

Title: 000294204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10F6O2S
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: -1571.39487618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5540 -2.1924 -3.3378 7.6748

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0089 -123.6816 -124.1629 -4.6642 4.7423 0.2559

JOB |

Energies

Energy Value Units
SCF Done: -1571.39488587 Eh
Zero-point correction 0.196155 Eh
Thermal correction to Energy 0.215957 Eh
Thermal correction to Enthalpy 0.216901 Eh
Thermal correction to Gibbs Free Energy 0.147284 Eh
Sum of electronic and zero-point Energies -1571.198731 Eh
Sum of electronic and thermal Energies -1571.178929 Eh
Sum of electronic and thermal Enthalpies -1571.177985 Eh
Sum of electronic and thermal Free Energies -1571.247602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5176 2.2883 3.3446 7.6747

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7943 -123.3595 -123.4680 4.4618 -5.7397 0.1383

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