GENERAL INFO

Title: 000218847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17BrN2OS
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: -1062.67018626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5711 1.9992 1.3676 2.4886

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5358 -113.4738 -124.6504 -2.6371 -15.3046 -2.1363

JOB |

Energies

Energy Value Units
SCF Done: -1062.67008016 Eh
Zero-point correction 0.273442 Eh
Thermal correction to Energy 0.291240 Eh
Thermal correction to Enthalpy 0.292185 Eh
Thermal correction to Gibbs Free Energy 0.222094 Eh
Sum of electronic and zero-point Energies -1062.396638 Eh
Sum of electronic and thermal Energies -1062.378840 Eh
Sum of electronic and thermal Enthalpies -1062.377896 Eh
Sum of electronic and thermal Free Energies -1062.447986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5628 1.6838 -1.7439 2.4886

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6269 -112.9481 -123.5973 1.5115 -16.7362 -0.0037

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