GENERAL INFO

Title: 000121820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 Cl 2 F 4 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: -2267.41156782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2959 0.7201 0.2177 0.8084

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2034 -133.8117 -124.3885 9.6713 -9.9985 -3.8092

JOB |

Energies

Energy Value Units
SCF Done: -2267.41153887 Eh
Zero-point correction 0.131754 Eh
Thermal correction to Energy 0.150670 Eh
Thermal correction to Enthalpy 0.151614 Eh
Thermal correction to Gibbs Free Energy 0.080552 Eh
Sum of electronic and zero-point Energies -2267.279785 Eh
Sum of electronic and thermal Energies -2267.260869 Eh
Sum of electronic and thermal Enthalpies -2267.259924 Eh
Sum of electronic and thermal Free Energies -2267.330987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1386 -0.7730 0.1885 0.8076

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5321 -137.7133 -123.2299 6.7943 10.9531 1.5512

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