GENERAL INFO

Title: 000128900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 Br 1 N 3 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: -1267.99415783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6943 -1.5943 -2.9178 4.9703

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5511 -119.2097 -140.0347 -4.9445 -7.2182 3.9952

JOB |

Energies

Energy Value Units
SCF Done: -1267.99410232 Eh
Zero-point correction 0.285375 Eh
Thermal correction to Energy 0.304257 Eh
Thermal correction to Enthalpy 0.305201 Eh
Thermal correction to Gibbs Free Energy 0.238024 Eh
Sum of electronic and zero-point Energies -1267.708727 Eh
Sum of electronic and thermal Energies -1267.689846 Eh
Sum of electronic and thermal Enthalpies -1267.688901 Eh
Sum of electronic and thermal Free Energies -1267.756078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8630 0.9323 2.9865 4.9710

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8990 -121.6027 -139.3049 12.7782 8.3691 3.4553

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