GENERAL INFO

Title: 000119587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 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: -2887.50657479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5851 0.9265 -2.3824 4.4031

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7755 -154.7203 -145.8481 1.8682 17.4682 11.5177

JOB |

Energies

Energy Value Units
SCF Done: -2887.50656846 Eh
Zero-point correction 0.172944 Eh
Thermal correction to Energy 0.193326 Eh
Thermal correction to Enthalpy 0.194270 Eh
Thermal correction to Gibbs Free Energy 0.121294 Eh
Sum of electronic and zero-point Energies -2887.333624 Eh
Sum of electronic and thermal Energies -2887.313243 Eh
Sum of electronic and thermal Enthalpies -2887.312298 Eh
Sum of electronic and thermal Free Energies -2887.385274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5668 0.6298 2.5045 4.4036

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1210 -150.1504 -150.4595 -4.3208 16.7720 -12.7892

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