GENERAL INFO

Title: 000183564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113256
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: -964.800705136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4728 2.4490 0.8889 3.5920

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6825 -95.3229 -96.1392 1.9255 4.4567 4.1003

JOB |

Energies

Energy Value Units
SCF Done: -964.800687041 Eh
Zero-point correction 0.174770 Eh
Thermal correction to Energy 0.188877 Eh
Thermal correction to Enthalpy 0.189821 Eh
Thermal correction to Gibbs Free Energy 0.131508 Eh
Sum of electronic and zero-point Energies -964.625917 Eh
Sum of electronic and thermal Energies -964.611810 Eh
Sum of electronic and thermal Enthalpies -964.610866 Eh
Sum of electronic and thermal Free Energies -964.669179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2973 -2.2621 1.5819 3.5912

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8322 -95.9785 -93.6385 1.7371 -4.5379 -4.6180

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