GENERAL INFO

Title: 000292585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11ClFNO2S
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: -1778.00735961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9961 0.0221 -0.5271 9.0115

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0185 -132.2359 -149.0296 1.2436 2.8949 1.4921

JOB |

Energies

Energy Value Units
SCF Done: -1778.00736348 Eh
Zero-point correction 0.228007 Eh
Thermal correction to Energy 0.247254 Eh
Thermal correction to Enthalpy 0.248198 Eh
Thermal correction to Gibbs Free Energy 0.177757 Eh
Sum of electronic and zero-point Energies -1777.779357 Eh
Sum of electronic and thermal Energies -1777.760110 Eh
Sum of electronic and thermal Enthalpies -1777.759165 Eh
Sum of electronic and thermal Free Energies -1777.829606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9940 0.0655 -0.5627 9.0119

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0465 -132.1524 -149.1548 2.8594 -2.4996 -0.3346

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