GENERAL INFO

Title: 000179275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Cl 1 O 6 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: -1616.14273791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0374 0.0067 0.4001 3.0637

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6361 -84.3733 -109.3536 0.1207 -0.4468 0.0106

JOB |

Energies

Energy Value Units
SCF Done: -1616.14275360 Eh
Zero-point correction 0.123318 Eh
Thermal correction to Energy 0.139177 Eh
Thermal correction to Enthalpy 0.140121 Eh
Thermal correction to Gibbs Free Energy 0.077861 Eh
Sum of electronic and zero-point Energies -1616.019436 Eh
Sum of electronic and thermal Energies -1616.003577 Eh
Sum of electronic and thermal Enthalpies -1616.002632 Eh
Sum of electronic and thermal Free Energies -1616.064893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0594 0.0000 -0.1668 3.0640

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4434 -84.3731 -109.5677 0.0056 3.1198 -0.0011

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