GENERAL INFO

Title: 000192822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 Cl 2 O 1 S 2
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: -1867.14053928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9022 -0.1234 0.0000 0.9106

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9463 -68.4516 -66.9061 0.7858 0.0003 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1867.14046806 Eh
Zero-point correction 0.017549 Eh
Thermal correction to Energy 0.025115 Eh
Thermal correction to Enthalpy 0.026059 Eh
Thermal correction to Gibbs Free Energy -0.016017 Eh
Sum of electronic and zero-point Energies -1867.122919 Eh
Sum of electronic and thermal Energies -1867.115353 Eh
Sum of electronic and thermal Enthalpies -1867.114409 Eh
Sum of electronic and thermal Free Energies -1867.156485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9103 -0.0038 0.0000 0.9103

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7328 -68.3415 -66.9052 -0.0057 -0.0004 0.0002

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