GENERAL INFO

Title: 000288009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11ClFNO4S
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: -1928.18035679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6993 3.9325 -0.9083 6.1946

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.0568 -151.4301 -160.9657 18.8336 2.5566 0.7076

JOB |

Energies

Energy Value Units
SCF Done: -1928.18036907 Eh
Zero-point correction 0.234378 Eh
Thermal correction to Energy 0.257085 Eh
Thermal correction to Enthalpy 0.258029 Eh
Thermal correction to Gibbs Free Energy 0.177791 Eh
Sum of electronic and zero-point Energies -1927.945991 Eh
Sum of electronic and thermal Energies -1927.923284 Eh
Sum of electronic and thermal Enthalpies -1927.922340 Eh
Sum of electronic and thermal Free Energies -1928.002578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6210 4.0824 -0.5950 6.1946

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.9526 -151.6304 -160.6523 18.7490 3.8320 0.8869

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