GENERAL INFO

Title: 000016926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 10 Cl 2 O 2 S 2
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: -2557.18441707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.6617 -0.0001 0.6617

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0672 -163.4053 -168.8932 0.0000 -0.0054 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -2557.18441707 Eh
Zero-point correction 0.223594 Eh
Thermal correction to Energy 0.244822 Eh
Thermal correction to Enthalpy 0.245766 Eh
Thermal correction to Gibbs Free Energy 0.172379 Eh
Sum of electronic and zero-point Energies -2556.960824 Eh
Sum of electronic and thermal Energies -2556.939595 Eh
Sum of electronic and thermal Enthalpies -2556.938651 Eh
Sum of electronic and thermal Free Energies -2557.012038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.6617 -0.0001 0.6617

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0672 -163.7114 -168.8932 0.0000 0.0054 -0.0011

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