GENERAL INFO

Title: 000008305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Cl 4 O 2 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: -2848.24414277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5223 2.0811 -3.6669 4.2485

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8408 -147.9475 -152.5407 1.2867 1.0290 10.4532

JOB |

Energies

Energy Value Units
SCF Done: -2848.24416696 Eh
Zero-point correction 0.146158 Eh
Thermal correction to Energy 0.164543 Eh
Thermal correction to Enthalpy 0.165487 Eh
Thermal correction to Gibbs Free Energy 0.096794 Eh
Sum of electronic and zero-point Energies -2848.098009 Eh
Sum of electronic and thermal Energies -2848.079624 Eh
Sum of electronic and thermal Enthalpies -2848.078680 Eh
Sum of electronic and thermal Free Energies -2848.147373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6456 1.6251 -3.8718 4.2484

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8308 -140.7212 -160.5675 0.9350 0.8139 5.5013

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