GENERAL INFO

Title: 000233482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8Cl2S2
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: -2177.34735044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0765 1.7887 -0.2989 1.8152

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1368 -115.9333 -124.9711 -1.4107 -10.3332 -0.3073

JOB |

Energies

Energy Value Units
SCF Done: -2177.34729715 Eh
Zero-point correction 0.160566 Eh
Thermal correction to Energy 0.176007 Eh
Thermal correction to Enthalpy 0.176952 Eh
Thermal correction to Gibbs Free Energy 0.112583 Eh
Sum of electronic and zero-point Energies -2177.186731 Eh
Sum of electronic and thermal Energies -2177.171290 Eh
Sum of electronic and thermal Enthalpies -2177.170346 Eh
Sum of electronic and thermal Free Energies -2177.234714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1305 -1.7986 -0.2063 1.8151

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4057 -115.6149 -124.7037 -0.2509 10.8127 0.0804

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