GENERAL INFO

Title: 000074015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 Br 2 N 2 O 2 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: -1112.39415490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6205 0.5212 0.3567 4.6635

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4734 -151.2525 -134.8187 8.3575 23.9259 -1.9380

JOB |

Energies

Energy Value Units
SCF Done: -1112.39407363 Eh
Zero-point correction 0.258692 Eh
Thermal correction to Energy 0.278883 Eh
Thermal correction to Enthalpy 0.279827 Eh
Thermal correction to Gibbs Free Energy 0.204609 Eh
Sum of electronic and zero-point Energies -1112.135382 Eh
Sum of electronic and thermal Energies -1112.115191 Eh
Sum of electronic and thermal Enthalpies -1112.114247 Eh
Sum of electronic and thermal Free Energies -1112.189465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6593 -0.0415 -0.1859 4.6632

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3824 -149.5247 -133.1821 -7.5774 -23.9376 1.1069

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