GENERAL INFO

Title: 000289359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11ClFNO4S
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: -1966.37837014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2535 -1.3895 -7.0121 12.4993

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9273 -166.5391 -154.3905 -5.2367 -22.2707 2.6387

JOB |

Energies

Energy Value Units
SCF Done: -1966.37836723 Eh
Zero-point correction 0.243397 Eh
Thermal correction to Energy 0.265741 Eh
Thermal correction to Enthalpy 0.266686 Eh
Thermal correction to Gibbs Free Energy 0.189700 Eh
Sum of electronic and zero-point Energies -1966.134970 Eh
Sum of electronic and thermal Energies -1966.112626 Eh
Sum of electronic and thermal Enthalpies -1966.111682 Eh
Sum of electronic and thermal Free Energies -1966.188667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7282 6.3940 -0.4932 12.4988

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0530 -150.7813 -167.2204 19.1783 -2.7914 0.2556

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