GENERAL INFO

Title: 000155170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Br 1 N 1 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: -964.808346094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8019 -0.5183 0.3982 3.8577

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1132 -99.0143 -97.8959 7.4844 6.3413 0.2241

JOB |

Energies

Energy Value Units
SCF Done: -964.808322651 Eh
Zero-point correction 0.175383 Eh
Thermal correction to Energy 0.190164 Eh
Thermal correction to Enthalpy 0.191108 Eh
Thermal correction to Gibbs Free Energy 0.130858 Eh
Sum of electronic and zero-point Energies -964.632939 Eh
Sum of electronic and thermal Energies -964.618158 Eh
Sum of electronic and thermal Enthalpies -964.617214 Eh
Sum of electronic and thermal Free Energies -964.677465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7399 -0.7819 0.5350 3.8580

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8562 -94.2029 -98.8808 10.9329 -1.8839 0.5721

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