GENERAL INFO

Title: 000115187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 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: -3116.11706353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2782 0.5752 4.4058 4.6234

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6982 -133.0338 -126.6416 -2.7793 -14.9031 1.2426

JOB |

Energies

Energy Value Units
SCF Done: -3116.11707850 Eh
Zero-point correction 0.084230 Eh
Thermal correction to Energy 0.100907 Eh
Thermal correction to Enthalpy 0.101851 Eh
Thermal correction to Gibbs Free Energy 0.037942 Eh
Sum of electronic and zero-point Energies -3116.032848 Eh
Sum of electronic and thermal Energies -3116.016172 Eh
Sum of electronic and thermal Enthalpies -3116.015227 Eh
Sum of electronic and thermal Free Energies -3116.079136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0994 -0.9841 4.3814 4.6232

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0034 -132.7846 -128.3000 -4.3334 15.8456 -1.6017

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