GENERAL INFO

Title: 000177889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104906
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: -3346.87797054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5662 -0.3151 -2.4363 3.5525

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7396 -166.8279 -158.2866 -0.0713 17.1443 10.6237

JOB |

Energies

Energy Value Units
SCF Done: -3346.87797614 Eh
Zero-point correction 0.163310 Eh
Thermal correction to Energy 0.185023 Eh
Thermal correction to Enthalpy 0.185967 Eh
Thermal correction to Gibbs Free Energy 0.109391 Eh
Sum of electronic and zero-point Energies -3346.714666 Eh
Sum of electronic and thermal Energies -3346.692953 Eh
Sum of electronic and thermal Enthalpies -3346.692009 Eh
Sum of electronic and thermal Free Energies -3346.768585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5892 -0.3164 2.4120 3.5527

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1846 -166.2917 -159.0170 0.3261 17.1183 -11.3380

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