GENERAL INFO

Title: 000002407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2847.26664070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0250 -0.0541 -7.3682 7.3685

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.6951 -165.5412 -200.7736 -10.5012 0.0657 -0.2107

JOB |

Energies

Energy Value Units
SCF Done: -2847.26664246 Eh
Zero-point correction 0.120714 Eh
Thermal correction to Energy 0.139395 Eh
Thermal correction to Enthalpy 0.140339 Eh
Thermal correction to Gibbs Free Energy 0.069939 Eh
Sum of electronic and zero-point Energies -2847.145929 Eh
Sum of electronic and thermal Energies -2847.127247 Eh
Sum of electronic and thermal Enthalpies -2847.126303 Eh
Sum of electronic and thermal Free Energies -2847.196704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0227 8.1610 0.0036 8.1611

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.5082 -202.0562 -165.7265 0.0235 -11.3386 -0.0074

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