GENERAL INFO

Title: 000180567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 Br 1 N 1 O 1 S 2
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: -1324.51769924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5482 0.2556 -0.7743 2.6755

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6972 -117.5799 -112.8239 0.7662 -5.0336 -9.9529

JOB |

Energies

Energy Value Units
SCF Done: -1324.51770403 Eh
Zero-point correction 0.156028 Eh
Thermal correction to Energy 0.169899 Eh
Thermal correction to Enthalpy 0.170843 Eh
Thermal correction to Gibbs Free Energy 0.112198 Eh
Sum of electronic and zero-point Energies -1324.361676 Eh
Sum of electronic and thermal Energies -1324.347805 Eh
Sum of electronic and thermal Enthalpies -1324.346861 Eh
Sum of electronic and thermal Free Energies -1324.405506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5893 -0.2480 0.6243 2.6750

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9962 -118.7197 -110.2551 -3.4152 -3.2172 10.2306

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