GENERAL INFO

Title: 000215635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14BrN5O2S
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: -1376.05390871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6870 7.9033 -0.0023 8.0813

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0828 -161.9220 -144.9460 6.5791 -0.0086 -0.3661

JOB |

Energies

Energy Value Units
SCF Done: -1376.05380648 Eh
Zero-point correction 0.266057 Eh
Thermal correction to Energy 0.288830 Eh
Thermal correction to Enthalpy 0.289774 Eh
Thermal correction to Gibbs Free Energy 0.209146 Eh
Sum of electronic and zero-point Energies -1375.787750 Eh
Sum of electronic and thermal Energies -1375.764976 Eh
Sum of electronic and thermal Enthalpies -1375.764032 Eh
Sum of electronic and thermal Free Energies -1375.844660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5495 -8.0637 0.0038 8.0824

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5490 -166.6624 -144.9455 2.9779 0.0506 -0.4374

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