GENERAL INFO

Title: 000180813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 1 F 4 N 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: -1619.69488115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2814 2.9474 -0.8883 6.9952

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3748 -97.1327 -101.8507 0.5243 -12.5876 -5.1284

JOB |

Energies

Energy Value Units
SCF Done: -1619.69486635 Eh
Zero-point correction 0.129119 Eh
Thermal correction to Energy 0.144316 Eh
Thermal correction to Enthalpy 0.145260 Eh
Thermal correction to Gibbs Free Energy 0.084260 Eh
Sum of electronic and zero-point Energies -1619.565748 Eh
Sum of electronic and thermal Energies -1619.550551 Eh
Sum of electronic and thermal Enthalpies -1619.549607 Eh
Sum of electronic and thermal Free Energies -1619.610607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1275 -3.1801 1.1270 6.9949

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0020 -95.9765 -102.4559 2.2145 12.1003 -4.8352

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