GENERAL INFO

Title: 000151098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -1117.28635891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5670 -0.8200 3.3047 4.2642

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2778 -111.5528 -118.0739 8.3898 -12.3131 2.4961

JOB |

Energies

Energy Value Units
SCF Done: -1117.28632986 Eh
Zero-point correction 0.212128 Eh
Thermal correction to Energy 0.230312 Eh
Thermal correction to Enthalpy 0.231256 Eh
Thermal correction to Gibbs Free Energy 0.160952 Eh
Sum of electronic and zero-point Energies -1117.074202 Eh
Sum of electronic and thermal Energies -1117.056018 Eh
Sum of electronic and thermal Enthalpies -1117.055074 Eh
Sum of electronic and thermal Free Energies -1117.125378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5625 1.1239 -3.2180 4.2644

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8825 -109.3866 -119.3062 -7.9770 16.0770 0.8650

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