GENERAL INFO

Title: 000052846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 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: -3311.34162853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2606 -0.4423 -1.5193 2.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7039 -161.3918 -157.4065 -3.2148 -1.2911 -1.6725

JOB |

Energies

Energy Value Units
SCF Done: -3311.34165719 Eh
Zero-point correction 0.203989 Eh
Thermal correction to Energy 0.225930 Eh
Thermal correction to Enthalpy 0.226875 Eh
Thermal correction to Gibbs Free Energy 0.149149 Eh
Sum of electronic and zero-point Energies -3311.137669 Eh
Sum of electronic and thermal Energies -3311.115727 Eh
Sum of electronic and thermal Enthalpies -3311.114783 Eh
Sum of electronic and thermal Free Energies -3311.192509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2572 -0.5284 1.4945 2.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2739 -161.4559 -157.0799 2.9452 -0.1426 1.3072

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