GENERAL INFO

Title: 000149198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84257
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: -2887.50277646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1412 -0.2581 1.6380 2.7083

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5360 -157.1163 -151.3132 -1.9418 -27.1588 -6.8354

JOB |

Energies

Energy Value Units
SCF Done: -2887.50270835 Eh
Zero-point correction 0.173400 Eh
Thermal correction to Energy 0.193595 Eh
Thermal correction to Enthalpy 0.194539 Eh
Thermal correction to Gibbs Free Energy 0.122522 Eh
Sum of electronic and zero-point Energies -2887.329308 Eh
Sum of electronic and thermal Energies -2887.309114 Eh
Sum of electronic and thermal Enthalpies -2887.308170 Eh
Sum of electronic and thermal Free Energies -2887.380187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2083 0.2882 1.5417 2.7086

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7187 -159.3720 -146.2682 -14.7956 -23.7880 -0.5670

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