GENERAL INFO

Title: 000107820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84749
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: -2887.50640587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3196 1.0895 4.7726 5.9147

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8143 -158.5512 -154.2006 3.6403 16.2599 1.2177

JOB |

Energies

Energy Value Units
SCF Done: -2887.50638956 Eh
Zero-point correction 0.173002 Eh
Thermal correction to Energy 0.193345 Eh
Thermal correction to Enthalpy 0.194289 Eh
Thermal correction to Gibbs Free Energy 0.121449 Eh
Sum of electronic and zero-point Energies -2887.333388 Eh
Sum of electronic and thermal Energies -2887.313045 Eh
Sum of electronic and thermal Enthalpies -2887.312101 Eh
Sum of electronic and thermal Free Energies -2887.384940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1677 -0.7644 4.9363 5.9148

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4366 -158.8478 -154.8970 2.2754 -16.1152 -0.3387

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