GENERAL INFO

Title: 000027575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 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: -2617.52888031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4053 -1.5123 -0.1753 4.6609

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5414 -107.7718 -113.7497 0.0870 -0.4612 -0.4511

JOB |

Energies

Energy Value Units
SCF Done: -2617.52885553 Eh
Zero-point correction 0.067410 Eh
Thermal correction to Energy 0.081101 Eh
Thermal correction to Enthalpy 0.082045 Eh
Thermal correction to Gibbs Free Energy 0.024861 Eh
Sum of electronic and zero-point Energies -2617.461446 Eh
Sum of electronic and thermal Energies -2617.447754 Eh
Sum of electronic and thermal Enthalpies -2617.446810 Eh
Sum of electronic and thermal Free Energies -2617.503995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2797 1.8460 0.0667 4.6614

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0493 -107.9952 -113.8418 1.3695 1.5407 0.1560

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