GENERAL INFO

Title: 000268814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H29Br2NS2
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: -1731.91636874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4012 4.7870 -0.9054 5.0694

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.3703 -202.1923 -197.1290 6.2843 -0.7135 -8.3962

JOB |

Energies

Energy Value Units
SCF Done: -1731.91631856 Eh
Zero-point correction 0.452658 Eh
Thermal correction to Energy 0.483371 Eh
Thermal correction to Enthalpy 0.484315 Eh
Thermal correction to Gibbs Free Energy 0.385202 Eh
Sum of electronic and zero-point Energies -1731.463661 Eh
Sum of electronic and thermal Energies -1731.432948 Eh
Sum of electronic and thermal Enthalpies -1731.432004 Eh
Sum of electronic and thermal Free Energies -1731.531117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1752 4.9939 -0.8498 5.0687

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.3344 -191.0715 -204.0254 -1.9979 3.4610 9.1037

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