GENERAL INFO

Title: 000116824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 Cl 1 O 5 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: -1656.34730513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5147 -3.7569 -0.5629 9.3237

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4123 -104.0618 -126.7033 -9.0143 -4.4013 -3.9974

JOB |

Energies

Energy Value Units
SCF Done: -1656.34730239 Eh
Zero-point correction 0.159254 Eh
Thermal correction to Energy 0.176123 Eh
Thermal correction to Enthalpy 0.177067 Eh
Thermal correction to Gibbs Free Energy 0.112981 Eh
Sum of electronic and zero-point Energies -1656.188049 Eh
Sum of electronic and thermal Energies -1656.171180 Eh
Sum of electronic and thermal Enthalpies -1656.170235 Eh
Sum of electronic and thermal Free Energies -1656.234321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4728 3.8130 0.7787 9.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1920 -103.4661 -126.7799 11.3908 3.6380 -4.0052

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