GENERAL INFO

Title: 000241837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13BrClN3S
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: -1575.87984850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8173 3.5147 -1.6359 4.7923

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0723 -136.9738 -133.0254 0.9283 -4.0887 -3.5306

JOB |

Energies

Energy Value Units
SCF Done: -1575.87983695 Eh
Zero-point correction 0.239143 Eh
Thermal correction to Energy 0.259138 Eh
Thermal correction to Enthalpy 0.260082 Eh
Thermal correction to Gibbs Free Energy 0.185692 Eh
Sum of electronic and zero-point Energies -1575.640694 Eh
Sum of electronic and thermal Energies -1575.620699 Eh
Sum of electronic and thermal Enthalpies -1575.619755 Eh
Sum of electronic and thermal Free Energies -1575.694145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9776 3.5753 -1.1485 4.7925

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4177 -135.4738 -133.9359 0.7792 -3.8144 -4.0206

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