GENERAL INFO

Title: 000188672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 Br 2 N 4 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: -1893.02108232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0050 -3.3002 -0.0148 3.3002

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.2699 -200.0464 -209.6395 -0.0158 33.6905 0.0046

JOB |

Energies

Energy Value Units
SCF Done: -1893.02101979 Eh
Zero-point correction 0.418807 Eh
Thermal correction to Energy 0.449591 Eh
Thermal correction to Enthalpy 0.450536 Eh
Thermal correction to Gibbs Free Energy 0.345245 Eh
Sum of electronic and zero-point Energies -1892.602213 Eh
Sum of electronic and thermal Energies -1892.571428 Eh
Sum of electronic and thermal Enthalpies -1892.570484 Eh
Sum of electronic and thermal Free Energies -1892.675775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -3.2999 0.0056 3.2999

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.6573 -199.6568 -204.2596 0.0197 24.9751 -0.0097

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