GENERAL INFO

Title: 000214242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16FNO3S
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: -1243.89193730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0561 -3.4465 1.9053 3.9385

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8733 -125.6449 -112.5067 7.4285 0.3805 10.4905

JOB |

Energies

Energy Value Units
SCF Done: -1243.89191732 Eh
Zero-point correction 0.264837 Eh
Thermal correction to Energy 0.282010 Eh
Thermal correction to Enthalpy 0.282954 Eh
Thermal correction to Gibbs Free Energy 0.217838 Eh
Sum of electronic and zero-point Energies -1243.627080 Eh
Sum of electronic and thermal Energies -1243.609907 Eh
Sum of electronic and thermal Enthalpies -1243.608963 Eh
Sum of electronic and thermal Free Energies -1243.674079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0865 -3.9207 -0.3642 3.9386

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1724 -130.4551 -106.7507 -6.8519 2.7686 -2.4380

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