GENERAL INFO

Title: 000295160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11ClFNO2S
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: -1663.81666041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3113 -5.3939 -3.5971 6.4908

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5053 -144.0898 -119.1989 2.8211 0.0410 -3.8416

JOB |

Energies

Energy Value Units
SCF Done: -1663.81660747 Eh
Zero-point correction 0.209366 Eh
Thermal correction to Energy 0.228045 Eh
Thermal correction to Enthalpy 0.228989 Eh
Thermal correction to Gibbs Free Energy 0.159645 Eh
Sum of electronic and zero-point Energies -1663.607241 Eh
Sum of electronic and thermal Energies -1663.588562 Eh
Sum of electronic and thermal Enthalpies -1663.587618 Eh
Sum of electronic and thermal Free Energies -1663.656962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2574 5.2670 3.7844 6.4907

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3850 -142.8210 -118.5165 -1.5318 0.8789 -3.3473

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