GENERAL INFO

Title: 000268815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19Br2NS2
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: -1687.88956479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0917 -0.0285 2.2388 4.6642

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3147 -189.9402 -179.8256 1.0119 0.2850 4.2889

JOB |

Energies

Energy Value Units
SCF Done: -1687.88964108 Eh
Zero-point correction 0.339083 Eh
Thermal correction to Energy 0.364598 Eh
Thermal correction to Enthalpy 0.365542 Eh
Thermal correction to Gibbs Free Energy 0.276403 Eh
Sum of electronic and zero-point Energies -1687.550558 Eh
Sum of electronic and thermal Energies -1687.525043 Eh
Sum of electronic and thermal Enthalpies -1687.524099 Eh
Sum of electronic and thermal Free Energies -1687.613238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5705 -4.3913 -0.0615 4.6641

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3632 -180.4017 -180.4166 3.7724 -2.0162 4.0011

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