GENERAL INFO

Title: 000275291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11Br2NO2S
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: -978.610326133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3677 3.9432 -0.9895 4.7047

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3308 -133.3551 -111.3999 2.1574 -1.3595 -4.5038

JOB |

Energies

Energy Value Units
SCF Done: -978.610225537 Eh
Zero-point correction 0.185854 Eh
Thermal correction to Energy 0.201525 Eh
Thermal correction to Enthalpy 0.202469 Eh
Thermal correction to Gibbs Free Energy 0.138889 Eh
Sum of electronic and zero-point Energies -978.424371 Eh
Sum of electronic and thermal Energies -978.408701 Eh
Sum of electronic and thermal Enthalpies -978.407757 Eh
Sum of electronic and thermal Free Energies -978.471336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6136 3.4837 1.7773 4.7038

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7378 -137.0571 -110.1817 -1.0018 -0.5242 -1.5388

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