GENERAL INFO

Title: 000085770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 Cl 6 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: -3387.49202603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2803 -2.1412 0.4768 2.2115

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8197 -127.5746 -119.1954 1.0948 1.4093 -1.0317

JOB |

Energies

Energy Value Units
SCF Done: -3387.49207818 Eh
Zero-point correction 0.077022 Eh
Thermal correction to Energy 0.092598 Eh
Thermal correction to Enthalpy 0.093543 Eh
Thermal correction to Gibbs Free Energy 0.030167 Eh
Sum of electronic and zero-point Energies -3387.415057 Eh
Sum of electronic and thermal Energies -3387.399480 Eh
Sum of electronic and thermal Enthalpies -3387.398536 Eh
Sum of electronic and thermal Free Energies -3387.461912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2714 1.8826 1.1291 2.2119

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6954 -122.7457 -124.6188 0.3490 -1.9239 -4.4821

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