GENERAL INFO

Title: 000058711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 Br 2 N 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: -633.387312032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0813 -1.8210 2.6186 3.8085

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4756 -68.6337 -71.6283 -0.5708 -3.7713 -1.6611

JOB |

Energies

Energy Value Units
SCF Done: -633.387281915 Eh
Zero-point correction 0.060380 Eh
Thermal correction to Energy 0.068252 Eh
Thermal correction to Enthalpy 0.069196 Eh
Thermal correction to Gibbs Free Energy 0.024265 Eh
Sum of electronic and zero-point Energies -633.326902 Eh
Sum of electronic and thermal Energies -633.319030 Eh
Sum of electronic and thermal Enthalpies -633.318086 Eh
Sum of electronic and thermal Free Energies -633.363017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1166 -1.1675 2.9431 3.8085

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3554 -68.7870 -68.6091 -1.9732 -4.9972 -3.7946

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