GENERAL INFO

Title: 000180232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 Cl 2 F 2 N 1 O 3 S 1
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: -2069.35953505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1292 -0.8252 1.9739 2.1433

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9753 -118.6069 -113.9141 0.6354 -14.6381 0.9277

JOB |

Energies

Energy Value Units
SCF Done: -2069.35944630 Eh
Zero-point correction 0.163061 Eh
Thermal correction to Energy 0.181666 Eh
Thermal correction to Enthalpy 0.182610 Eh
Thermal correction to Gibbs Free Energy 0.112489 Eh
Sum of electronic and zero-point Energies -2069.196385 Eh
Sum of electronic and thermal Energies -2069.177780 Eh
Sum of electronic and thermal Enthalpies -2069.176836 Eh
Sum of electronic and thermal Free Energies -2069.246957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0275 -1.1776 1.7904 2.1432

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1814 -120.4038 -108.1750 3.2594 -13.3737 2.9192

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