GENERAL INFO

Title: 000295161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14FNO2S
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: -1243.69309275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3084 -5.5268 -1.7912 6.2516

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1507 -140.1525 -112.6333 2.0913 -8.1343 -4.7152

JOB |

Energies

Energy Value Units
SCF Done: -1243.69309191 Eh
Zero-point correction 0.246134 Eh
Thermal correction to Energy 0.265209 Eh
Thermal correction to Enthalpy 0.266153 Eh
Thermal correction to Gibbs Free Energy 0.196601 Eh
Sum of electronic and zero-point Energies -1243.446958 Eh
Sum of electronic and thermal Energies -1243.427883 Eh
Sum of electronic and thermal Enthalpies -1243.426939 Eh
Sum of electronic and thermal Free Energies -1243.496491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3126 5.5422 -1.7373 6.2516

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3528 -139.0807 -112.7509 2.4521 7.9299 3.6400

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