GENERAL INFO

Title: 000184013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 Br 1 N 2 O 2 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: -942.772402098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7243 1.3806 0.1465 1.5659

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6643 -95.7960 -93.1408 -4.1965 -1.7769 0.0261

JOB |

Energies

Energy Value Units
SCF Done: -942.772422268 Eh
Zero-point correction 0.155931 Eh
Thermal correction to Energy 0.171116 Eh
Thermal correction to Enthalpy 0.172060 Eh
Thermal correction to Gibbs Free Energy 0.111074 Eh
Sum of electronic and zero-point Energies -942.616491 Eh
Sum of electronic and thermal Energies -942.601306 Eh
Sum of electronic and thermal Enthalpies -942.600362 Eh
Sum of electronic and thermal Free Energies -942.661349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0665 1.1462 0.0039 1.5657

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8625 -95.3269 -93.2648 1.6597 -0.0455 -0.0414

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