GENERAL INFO

Title: 000221872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12BrNO2S
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: -1118.05297461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6093 5.8659 2.0311 6.4128

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0440 -141.2330 -116.1858 -2.6045 6.1835 -5.3264

JOB |

Energies

Energy Value Units
SCF Done: -1118.05288491 Eh
Zero-point correction 0.216947 Eh
Thermal correction to Energy 0.235117 Eh
Thermal correction to Enthalpy 0.236061 Eh
Thermal correction to Gibbs Free Energy 0.166637 Eh
Sum of electronic and zero-point Energies -1117.835938 Eh
Sum of electronic and thermal Energies -1117.817768 Eh
Sum of electronic and thermal Enthalpies -1117.816823 Eh
Sum of electronic and thermal Free Energies -1117.886248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1255 5.9768 -2.0353 6.4134

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8163 -135.1822 -116.2366 17.0816 1.6162 7.4083

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