GENERAL INFO

Title: 000097383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Cl 1 F 1 N 1 O 2 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: -1393.85781369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6232 1.3927 0.4214 6.7811

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4489 -72.3353 -90.3643 6.9704 -0.5129 -0.0721

JOB |

Energies

Energy Value Units
SCF Done: -1393.85781320 Eh
Zero-point correction 0.104651 Eh
Thermal correction to Energy 0.116776 Eh
Thermal correction to Enthalpy 0.117720 Eh
Thermal correction to Gibbs Free Energy 0.065186 Eh
Sum of electronic and zero-point Energies -1393.753162 Eh
Sum of electronic and thermal Energies -1393.741037 Eh
Sum of electronic and thermal Enthalpies -1393.740093 Eh
Sum of electronic and thermal Free Energies -1393.792627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5742 1.5905 -0.4837 6.7811

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7163 -71.9124 -90.3599 -6.2156 -0.5683 0.1456

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