GENERAL INFO

Title: 000260192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6Cl4N2S
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: -2575.51933489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2339 0.0000 0.0008 0.2339

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3541 -114.1631 -107.2706 0.0006 -0.0033 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -2575.51933489 Eh
Zero-point correction 0.048787 Eh
Thermal correction to Energy 0.060451 Eh
Thermal correction to Enthalpy 0.061395 Eh
Thermal correction to Gibbs Free Energy 0.009326 Eh
Sum of electronic and zero-point Energies -2575.470548 Eh
Sum of electronic and thermal Energies -2575.458884 Eh
Sum of electronic and thermal Enthalpies -2575.457940 Eh
Sum of electronic and thermal Free Energies -2575.510009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2339 0.0000 0.0008 0.2339

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2402 -114.1630 -107.2705 0.0000 -0.0035 0.0007

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