GENERAL INFO

Title: 000090371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Br 1 N 1 O 3 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: -1001.88822827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8088 2.4513 0.1772 5.4004

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4299 -102.9195 -104.0270 7.4786 2.2119 -1.3075

JOB |

Energies

Energy Value Units
SCF Done: -1001.88823714 Eh
Zero-point correction 0.172915 Eh
Thermal correction to Energy 0.187566 Eh
Thermal correction to Enthalpy 0.188511 Eh
Thermal correction to Gibbs Free Energy 0.129388 Eh
Sum of electronic and zero-point Energies -1001.715322 Eh
Sum of electronic and thermal Energies -1001.700671 Eh
Sum of electronic and thermal Enthalpies -1001.699727 Eh
Sum of electronic and thermal Free Energies -1001.758849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7454 2.4470 -0.8214 5.4020

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9012 -103.6580 -104.7566 -6.1641 1.2878 2.4556

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