GENERAL INFO

Title: 000179296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110185
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: -2696.95324562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4950 -1.4481 0.0001 2.0813

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3148 -125.6747 -135.2644 3.2371 -0.0002 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -2696.95325378 Eh
Zero-point correction 0.119646 Eh
Thermal correction to Energy 0.134354 Eh
Thermal correction to Enthalpy 0.135299 Eh
Thermal correction to Gibbs Free Energy 0.076291 Eh
Sum of electronic and zero-point Energies -2696.833608 Eh
Sum of electronic and thermal Energies -2696.818899 Eh
Sum of electronic and thermal Enthalpies -2696.817955 Eh
Sum of electronic and thermal Free Energies -2696.876963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5247 -1.4170 0.0001 2.0815

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0154 -125.2592 -135.2646 2.5396 -0.0001 -0.0007

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