GENERAL INFO

Title: 000179298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Cl 4 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: -2696.92863490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -4.3223 -0.0001 4.3223

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6764 -128.7861 -135.3987 -0.0001 -3.4002 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -2696.92865113 Eh
Zero-point correction 0.119381 Eh
Thermal correction to Energy 0.133989 Eh
Thermal correction to Enthalpy 0.134933 Eh
Thermal correction to Gibbs Free Energy 0.076478 Eh
Sum of electronic and zero-point Energies -2696.809270 Eh
Sum of electronic and thermal Energies -2696.794662 Eh
Sum of electronic and thermal Enthalpies -2696.793718 Eh
Sum of electronic and thermal Free Energies -2696.852173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.3223 0.0000 4.3223

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1706 -125.5538 -134.9045 0.0000 4.1957 0.0000

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