GENERAL INFO

Title: 000177888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104913
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: -2887.50063359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8880 -0.4761 -3.9558 4.4090

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4780 -153.5467 -144.9607 2.8111 14.1966 7.4722

JOB |

Energies

Energy Value Units
SCF Done: -2887.50066784 Eh
Zero-point correction 0.173065 Eh
Thermal correction to Energy 0.193387 Eh
Thermal correction to Enthalpy 0.194331 Eh
Thermal correction to Gibbs Free Energy 0.121658 Eh
Sum of electronic and zero-point Energies -2887.327602 Eh
Sum of electronic and thermal Energies -2887.307281 Eh
Sum of electronic and thermal Enthalpies -2887.306337 Eh
Sum of electronic and thermal Free Energies -2887.379010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8919 -0.1320 3.9801 4.4089

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4954 -154.5217 -144.0890 -1.0379 14.1973 -7.4983

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