GENERAL INFO

Title: 000190692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114183
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: -2887.50308878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8061 3.0797 1.3161 3.8051

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4047 -158.7412 -146.4998 -5.1439 -28.7027 -7.0787

JOB |

Energies

Energy Value Units
SCF Done: -2887.50305297 Eh
Zero-point correction 0.173168 Eh
Thermal correction to Energy 0.193468 Eh
Thermal correction to Enthalpy 0.194412 Eh
Thermal correction to Gibbs Free Energy 0.121545 Eh
Sum of electronic and zero-point Energies -2887.329885 Eh
Sum of electronic and thermal Energies -2887.309585 Eh
Sum of electronic and thermal Enthalpies -2887.308640 Eh
Sum of electronic and thermal Free Energies -2887.381508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6327 2.7471 -2.0652 3.8049

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1450 -153.3356 -151.0439 -3.1185 -28.4094 11.5640

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