GENERAL INFO

Title: 000215854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11BrO3S
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: -1138.05245410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2785 -0.1674 1.1260 3.4705

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7423 -117.5629 -125.4996 12.5744 7.8741 -3.7279

JOB |

Energies

Energy Value Units
SCF Done: -1138.05244902 Eh
Zero-point correction 0.205900 Eh
Thermal correction to Energy 0.223953 Eh
Thermal correction to Enthalpy 0.224897 Eh
Thermal correction to Gibbs Free Energy 0.156379 Eh
Sum of electronic and zero-point Energies -1137.846549 Eh
Sum of electronic and thermal Energies -1137.828496 Eh
Sum of electronic and thermal Enthalpies -1137.827552 Eh
Sum of electronic and thermal Free Energies -1137.896070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1917 -0.6324 1.2085 3.4709

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2526 -115.1069 -123.2704 16.4679 -6.2315 4.3434

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