GENERAL INFO

Title: 000284357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11FO2S
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: -1187.19282840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0651 4.9689 1.5792 6.0480

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6703 -127.5134 -108.9945 -1.8421 -4.1664 -12.4452

JOB |

Energies

Energy Value Units
SCF Done: -1187.19281384 Eh
Zero-point correction 0.209383 Eh
Thermal correction to Energy 0.225746 Eh
Thermal correction to Enthalpy 0.226690 Eh
Thermal correction to Gibbs Free Energy 0.163018 Eh
Sum of electronic and zero-point Energies -1186.983431 Eh
Sum of electronic and thermal Energies -1186.967068 Eh
Sum of electronic and thermal Enthalpies -1186.966124 Eh
Sum of electronic and thermal Free Energies -1187.029795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1672 -5.0734 -0.8983 6.0479

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8402 -132.5574 -102.7332 -3.9324 2.8344 -0.6259

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