GENERAL INFO

Title: 000273167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4BrCl2NO2S
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: -1766.76692533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6877 1.4588 -0.4775 3.9944

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9377 -111.0673 -102.2206 -5.1929 1.8255 5.1705

JOB |

Energies

Energy Value Units
SCF Done: -1766.76689656 Eh
Zero-point correction 0.090290 Eh
Thermal correction to Energy 0.104734 Eh
Thermal correction to Enthalpy 0.105678 Eh
Thermal correction to Gibbs Free Energy 0.044062 Eh
Sum of electronic and zero-point Energies -1766.676607 Eh
Sum of electronic and thermal Energies -1766.662163 Eh
Sum of electronic and thermal Enthalpies -1766.661218 Eh
Sum of electronic and thermal Free Energies -1766.722834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6366 0.1985 -1.6408 3.9945

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7119 -99.9726 -114.4691 0.7304 -6.6321 1.5771

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