GENERAL INFO

Title: 000139532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Br 1 Cl 1 O 3 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: -1558.04064969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9749 1.4996 2.2930 4.0444

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5852 -123.1722 -137.1454 -6.7073 -4.6102 -5.6761

JOB |

Energies

Energy Value Units
SCF Done: -1558.04065114 Eh
Zero-point correction 0.167623 Eh
Thermal correction to Energy 0.185277 Eh
Thermal correction to Enthalpy 0.186221 Eh
Thermal correction to Gibbs Free Energy 0.117840 Eh
Sum of electronic and zero-point Energies -1557.873028 Eh
Sum of electronic and thermal Energies -1557.855375 Eh
Sum of electronic and thermal Enthalpies -1557.854430 Eh
Sum of electronic and thermal Free Energies -1557.922811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9262 1.9570 -1.9920 4.0449

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8638 -124.0474 -135.3647 10.2724 -5.1056 7.2314

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