GENERAL INFO

Title: 000190691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114184
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: -2887.50276621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0640 -0.9637 -0.8060 4.2538

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6174 -150.2371 -149.4612 1.2174 23.9501 8.0384

JOB |

Energies

Energy Value Units
SCF Done: -2887.50284974 Eh
Zero-point correction 0.173193 Eh
Thermal correction to Energy 0.193479 Eh
Thermal correction to Enthalpy 0.194423 Eh
Thermal correction to Gibbs Free Energy 0.121837 Eh
Sum of electronic and zero-point Energies -2887.329657 Eh
Sum of electronic and thermal Energies -2887.309371 Eh
Sum of electronic and thermal Enthalpies -2887.308427 Eh
Sum of electronic and thermal Free Energies -2887.381012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0536 -1.0375 0.7690 4.2543

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8543 -153.2194 -142.6095 5.0555 22.9224 -4.4416

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