GENERAL INFO

Title: 000297878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13Br2NO2S
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: -1017.87011031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7551 4.9491 -1.1702 6.3217

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7635 -131.3720 -126.7359 0.8665 -3.3872 4.6664

JOB |

Energies

Energy Value Units
SCF Done: -1017.87005784 Eh
Zero-point correction 0.213105 Eh
Thermal correction to Energy 0.231516 Eh
Thermal correction to Enthalpy 0.232460 Eh
Thermal correction to Gibbs Free Energy 0.161956 Eh
Sum of electronic and zero-point Energies -1017.656953 Eh
Sum of electronic and thermal Energies -1017.638542 Eh
Sum of electronic and thermal Enthalpies -1017.637597 Eh
Sum of electronic and thermal Free Energies -1017.708102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5416 2.0687 -4.8109 6.3220

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3038 -130.5343 -129.6140 -3.8036 6.6638 6.2340

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