GENERAL INFO

Title: 000180815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Cl 2 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: -2079.07017052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6947 4.5891 -1.1114 6.6585

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1298 -107.2903 -115.2173 -4.3800 -10.3002 -2.4551

JOB |

Energies

Energy Value Units
SCF Done: -2079.07017500 Eh
Zero-point correction 0.119752 Eh
Thermal correction to Energy 0.136126 Eh
Thermal correction to Enthalpy 0.137071 Eh
Thermal correction to Gibbs Free Energy 0.072982 Eh
Sum of electronic and zero-point Energies -2078.950423 Eh
Sum of electronic and thermal Energies -2078.934049 Eh
Sum of electronic and thermal Enthalpies -2078.933104 Eh
Sum of electronic and thermal Free Energies -2078.997193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1916 4.9831 -1.3913 6.6586

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8718 -103.6285 -116.3120 -6.1575 -9.5470 -2.1608

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