GENERAL INFO

Title: 000260824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11Br2NO3S
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: -1129.83703179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1175 2.4457 -1.2178 4.9415

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0840 -142.9744 -132.6066 -3.4198 6.0820 -2.0994

JOB |

Energies

Energy Value Units
SCF Done: -1129.83709347 Eh
Zero-point correction 0.201392 Eh
Thermal correction to Energy 0.220080 Eh
Thermal correction to Enthalpy 0.221024 Eh
Thermal correction to Gibbs Free Energy 0.149880 Eh
Sum of electronic and zero-point Energies -1129.635701 Eh
Sum of electronic and thermal Energies -1129.617014 Eh
Sum of electronic and thermal Enthalpies -1129.616070 Eh
Sum of electronic and thermal Free Energies -1129.687214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1334 0.4105 -2.6780 4.9422

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7911 -128.9484 -142.4210 15.0086 2.3590 -1.3218

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