GENERAL INFO

Title: 000220254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11BrO2S
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: -1062.77808246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4710 -3.2262 -4.6429 5.8420

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8016 -120.4608 -119.4998 6.4173 9.5807 -12.4919

JOB |

Energies

Energy Value Units
SCF Done: -1062.77812963 Eh
Zero-point correction 0.202280 Eh
Thermal correction to Energy 0.218603 Eh
Thermal correction to Enthalpy 0.219547 Eh
Thermal correction to Gibbs Free Energy 0.156483 Eh
Sum of electronic and zero-point Energies -1062.575849 Eh
Sum of electronic and thermal Energies -1062.559527 Eh
Sum of electronic and thermal Enthalpies -1062.558583 Eh
Sum of electronic and thermal Free Energies -1062.621646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6345 -5.8074 -0.0062 5.8419

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4200 -127.0941 -108.3096 -20.3513 0.3803 -2.5206

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