GENERAL INFO

Title: 000178210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 1 F 3 N 2 O 1 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: -1611.69465721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5170 5.6128 -0.0390 8.6009

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2301 -104.9730 -100.1073 3.8852 -0.2002 0.0711

JOB |

Energies

Energy Value Units
SCF Done: -1611.69465662 Eh
Zero-point correction 0.127433 Eh
Thermal correction to Energy 0.142206 Eh
Thermal correction to Enthalpy 0.143151 Eh
Thermal correction to Gibbs Free Energy 0.083391 Eh
Sum of electronic and zero-point Energies -1611.567223 Eh
Sum of electronic and thermal Energies -1611.552450 Eh
Sum of electronic and thermal Enthalpies -1611.551506 Eh
Sum of electronic and thermal Free Energies -1611.611265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9739 6.1878 0.0618 8.6011

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4822 -107.5471 -100.1088 -5.5952 -0.2294 -0.0936

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