GENERAL INFO

Title: 000179821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 Br 3 N 2 O 1 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: -814.646522403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6646 -1.2916 0.4509 4.8611

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3949 -101.4686 -108.5571 -2.3289 -6.4242 1.5468

JOB |

Energies

Energy Value Units
SCF Done: -814.646527393 Eh
Zero-point correction 0.075579 Eh
Thermal correction to Energy 0.089353 Eh
Thermal correction to Enthalpy 0.090297 Eh
Thermal correction to Gibbs Free Energy 0.030139 Eh
Sum of electronic and zero-point Energies -814.570948 Eh
Sum of electronic and thermal Energies -814.557175 Eh
Sum of electronic and thermal Enthalpies -814.556231 Eh
Sum of electronic and thermal Free Energies -814.616388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8107 2.8570 -0.9727 4.8611

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0333 -103.9055 -108.0959 -2.7644 2.1276 -4.1125

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