GENERAL INFO

Title: 000195965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 Br 1 N 1 O 7 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: -1494.92470851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8556 1.4095 2.5256 3.4364

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.1778 -166.5659 -143.3062 -11.3550 21.7781 4.0578

JOB |

Energies

Energy Value Units
SCF Done: -1494.92457236 Eh
Zero-point correction 0.258118 Eh
Thermal correction to Energy 0.281477 Eh
Thermal correction to Enthalpy 0.282422 Eh
Thermal correction to Gibbs Free Energy 0.199773 Eh
Sum of electronic and zero-point Energies -1494.666454 Eh
Sum of electronic and thermal Energies -1494.643095 Eh
Sum of electronic and thermal Enthalpies -1494.642151 Eh
Sum of electronic and thermal Free Energies -1494.724799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8931 1.4553 -2.4700 3.4355

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.0603 -154.4009 -155.7324 27.1708 -3.9737 -13.6058

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