GENERAL INFO

Title: 000086275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 Cl 4 O 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: -2619.84435536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8105 -0.1044 -0.6685 1.9328

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5231 -119.5781 -120.2777 0.0044 -2.0866 0.8512

JOB |

Energies

Energy Value Units
SCF Done: -2619.84435362 Eh
Zero-point correction 0.096725 Eh
Thermal correction to Energy 0.111974 Eh
Thermal correction to Enthalpy 0.112919 Eh
Thermal correction to Gibbs Free Energy 0.051086 Eh
Sum of electronic and zero-point Energies -2619.747628 Eh
Sum of electronic and thermal Energies -2619.732379 Eh
Sum of electronic and thermal Enthalpies -2619.731435 Eh
Sum of electronic and thermal Free Energies -2619.793268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7983 -0.4396 -0.5550 1.9327

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8427 -117.7027 -120.4618 6.7827 0.5879 -0.7804

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