GENERAL INFO

Title: 000274091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H3BrN2O2S
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: -824.906380471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5196 1.7818 -0.0005 2.3418

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4954 -70.5739 -72.3840 8.5064 -0.0044 -0.0046

JOB |

Energies

Energy Value Units
SCF Done: -824.906360965 Eh
Zero-point correction 0.071739 Eh
Thermal correction to Energy 0.080645 Eh
Thermal correction to Enthalpy 0.081589 Eh
Thermal correction to Gibbs Free Energy 0.036332 Eh
Sum of electronic and zero-point Energies -824.834622 Eh
Sum of electronic and thermal Energies -824.825716 Eh
Sum of electronic and thermal Enthalpies -824.824772 Eh
Sum of electronic and thermal Free Energies -824.870029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5826 -2.2679 0.0005 2.3416

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1257 -86.5051 -72.3841 -0.3572 0.0059 0.0011

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