GENERAL INFO

Title: 000064004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 Br 2 N 5 O 2 S 2
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: -2056.91803807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5224 0.0501 -4.5501 6.4154

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.5567 -220.7514 -215.4520 -4.9749 6.2816 -3.5017

JOB |

Energies

Energy Value Units
SCF Done: -2056.91809629 Eh
Zero-point correction 0.364130 Eh
Thermal correction to Energy 0.396399 Eh
Thermal correction to Enthalpy 0.397343 Eh
Thermal correction to Gibbs Free Energy 0.292198 Eh
Sum of electronic and zero-point Energies -2056.553966 Eh
Sum of electronic and thermal Energies -2056.521697 Eh
Sum of electronic and thermal Enthalpies -2056.520753 Eh
Sum of electronic and thermal Free Energies -2056.625898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7650 2.2942 -3.6306 6.4148

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.8144 -222.3032 -214.5679 2.3695 -12.9796 -0.8689

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