GENERAL INFO

Title: 000184015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Br 1 N 4 O 1 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: -1170.84124235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2924 2.9584 0.8183 3.8310

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0356 -119.5681 -134.9738 -1.7822 3.8381 4.5182

JOB |

Energies

Energy Value Units
SCF Done: -1170.84121429 Eh
Zero-point correction 0.257299 Eh
Thermal correction to Energy 0.277234 Eh
Thermal correction to Enthalpy 0.278178 Eh
Thermal correction to Gibbs Free Energy 0.204766 Eh
Sum of electronic and zero-point Energies -1170.583915 Eh
Sum of electronic and thermal Energies -1170.563980 Eh
Sum of electronic and thermal Enthalpies -1170.563036 Eh
Sum of electronic and thermal Free Energies -1170.636448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3849 2.9743 0.3739 3.8307

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8457 -116.9910 -135.4581 1.5074 5.3186 1.7732

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