GENERAL INFO

Title: 000190699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 Cl 5 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: -3346.87553511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2883 -0.5791 2.7257 4.3102

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7886 -168.7997 -167.0893 1.3928 26.7578 8.1804

JOB |

Energies

Energy Value Units
SCF Done: -3346.87553526 Eh
Zero-point correction 0.163399 Eh
Thermal correction to Energy 0.185052 Eh
Thermal correction to Enthalpy 0.185996 Eh
Thermal correction to Gibbs Free Energy 0.109815 Eh
Sum of electronic and zero-point Energies -3346.712136 Eh
Sum of electronic and thermal Energies -3346.690483 Eh
Sum of electronic and thermal Enthalpies -3346.689539 Eh
Sum of electronic and thermal Free Energies -3346.765720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4272 2.1288 -1.5180 4.3107

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2977 -176.3122 -157.6426 17.4341 -21.2227 -0.5740

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