GENERAL INFO

Title: 000274496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13BrN2O4S
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: -1285.52744438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3922 -1.5224 -5.0771 7.5611

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2341 -131.4098 -144.2797 -15.8603 -6.9402 3.0968

JOB |

Energies

Energy Value Units
SCF Done: -1285.52751150 Eh
Zero-point correction 0.239115 Eh
Thermal correction to Energy 0.257963 Eh
Thermal correction to Enthalpy 0.258907 Eh
Thermal correction to Gibbs Free Energy 0.187629 Eh
Sum of electronic and zero-point Energies -1285.288396 Eh
Sum of electronic and thermal Energies -1285.269549 Eh
Sum of electronic and thermal Enthalpies -1285.268604 Eh
Sum of electronic and thermal Free Energies -1285.339882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5723 -0.7946 -5.0496 7.5618

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2051 -136.8192 -133.7874 -14.0602 13.7966 -3.0769

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