GENERAL INFO

Title: 000281333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H6Cl2O2S2
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: -2402.60975260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0003 0.0007 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.6923 -133.4300 -145.4346 -31.5516 -0.0075 0.0058

JOB |

Energies

Energy Value Units
SCF Done: -2402.60954282 Eh
Zero-point correction 0.160480 Eh
Thermal correction to Energy 0.177386 Eh
Thermal correction to Enthalpy 0.178330 Eh
Thermal correction to Gibbs Free Energy 0.114869 Eh
Sum of electronic and zero-point Energies -2402.449063 Eh
Sum of electronic and thermal Energies -2402.432157 Eh
Sum of electronic and thermal Enthalpies -2402.431213 Eh
Sum of electronic and thermal Free Energies -2402.494674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0003 0.0007 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0296 -125.0983 -145.4343 -22.7090 0.0042 -0.0002

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