GENERAL INFO

Title: 000292643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181010
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: -1966.35816469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6096 2.1237 -0.9027 7.9518

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2931 -153.8381 -164.0685 -15.7440 -2.9606 -0.5584

JOB |

Energies

Energy Value Units
SCF Done: -1966.35818355 Eh
Zero-point correction 0.242029 Eh
Thermal correction to Energy 0.265065 Eh
Thermal correction to Enthalpy 0.266009 Eh
Thermal correction to Gibbs Free Energy 0.185651 Eh
Sum of electronic and zero-point Energies -1966.116154 Eh
Sum of electronic and thermal Energies -1966.093119 Eh
Sum of electronic and thermal Enthalpies -1966.092175 Eh
Sum of electronic and thermal Free Energies -1966.172532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6139 2.2036 -0.6371 7.9519

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.0370 -154.3670 -164.0068 -15.1947 -3.4564 0.5432

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