GENERAL INFO

Title: 000090082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 2 F 3 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: -2090.76478700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4315 -1.9435 -0.0822 3.9445

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7317 -113.7095 -114.9324 -6.9408 2.8343 2.6202

JOB |

Energies

Energy Value Units
SCF Done: -2090.76478700 Eh
Zero-point correction 0.103676 Eh
Thermal correction to Energy 0.120664 Eh
Thermal correction to Enthalpy 0.121609 Eh
Thermal correction to Gibbs Free Energy 0.055280 Eh
Sum of electronic and zero-point Energies -2090.661111 Eh
Sum of electronic and thermal Energies -2090.644123 Eh
Sum of electronic and thermal Enthalpies -2090.643178 Eh
Sum of electronic and thermal Free Energies -2090.709507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5942 1.4710 0.6882 3.9441

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6198 -111.3796 -116.3054 -4.4481 -5.7244 -0.3120

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