GENERAL INFO

Title: 000065754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38295
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: -1001.88512202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0763 2.0078 1.2972 4.7255

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6959 -105.5759 -100.4312 1.4061 9.4809 -1.2878

JOB |

Energies

Energy Value Units
SCF Done: -1001.88511389 Eh
Zero-point correction 0.172982 Eh
Thermal correction to Energy 0.187559 Eh
Thermal correction to Enthalpy 0.188503 Eh
Thermal correction to Gibbs Free Energy 0.129857 Eh
Sum of electronic and zero-point Energies -1001.712132 Eh
Sum of electronic and thermal Energies -1001.697555 Eh
Sum of electronic and thermal Enthalpies -1001.696611 Eh
Sum of electronic and thermal Free Energies -1001.755257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7949 2.6006 1.0791 4.7254

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1293 -107.1287 -99.5337 -1.0794 8.4273 -2.5768

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