GENERAL INFO

Title: 000187902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Br 1 Cl 1 F 1 O 1 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: -1505.86824475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1770 0.0676 -0.0009 0.1895

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2722 -115.0963 -124.0313 -4.8381 0.0041 0.0096

JOB |

Energies

Energy Value Units
SCF Done: -1505.86825707 Eh
Zero-point correction 0.132957 Eh
Thermal correction to Energy 0.146586 Eh
Thermal correction to Enthalpy 0.147530 Eh
Thermal correction to Gibbs Free Energy 0.091412 Eh
Sum of electronic and zero-point Energies -1505.735300 Eh
Sum of electronic and thermal Energies -1505.721671 Eh
Sum of electronic and thermal Enthalpies -1505.720727 Eh
Sum of electronic and thermal Free Energies -1505.776845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1693 -0.0841 -0.0010 0.1891

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9402 -116.1064 -124.0314 -5.6368 -0.0022 -0.0111

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