GENERAL INFO

Title: 000090370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Br 2 N 1 O 3 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: -1053.89779121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5354 2.8568 0.6335 6.2612

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6559 -124.4338 -123.3923 3.7396 5.3678 -1.4932

JOB |

Energies

Energy Value Units
SCF Done: -1053.89775580 Eh
Zero-point correction 0.189612 Eh
Thermal correction to Energy 0.207778 Eh
Thermal correction to Enthalpy 0.208722 Eh
Thermal correction to Gibbs Free Energy 0.140723 Eh
Sum of electronic and zero-point Energies -1053.708144 Eh
Sum of electronic and thermal Energies -1053.689978 Eh
Sum of electronic and thermal Enthalpies -1053.689034 Eh
Sum of electronic and thermal Free Energies -1053.757032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6023 2.2228 -1.6960 6.2612

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3765 -123.4641 -124.9387 0.1038 4.8870 1.5332

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