GENERAL INFO

Title: 000061579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 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: -2672.77248421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5492 -1.3938 -4.2291 4.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9719 -119.3069 -114.1450 5.7954 12.5500 2.8487

JOB |

Energies

Energy Value Units
SCF Done: -2672.77251212 Eh
Zero-point correction 0.081316 Eh
Thermal correction to Energy 0.096679 Eh
Thermal correction to Enthalpy 0.097623 Eh
Thermal correction to Gibbs Free Energy 0.036761 Eh
Sum of electronic and zero-point Energies -2672.691196 Eh
Sum of electronic and thermal Energies -2672.675834 Eh
Sum of electronic and thermal Enthalpies -2672.674889 Eh
Sum of electronic and thermal Free Energies -2672.735751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8058 0.9577 4.3087 4.4868

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6135 -121.4279 -114.3012 -5.4232 -13.7702 0.0166

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