GENERAL INFO

Title: 000240809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11BrN4
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: -657.334949736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1925 0.9006 0.0899 0.9253

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6286 -86.0406 -109.0438 3.5697 0.5534 2.0420

JOB |

Energies

Energy Value Units
SCF Done: -657.334967464 Eh
Zero-point correction 0.205098 Eh
Thermal correction to Energy 0.219032 Eh
Thermal correction to Enthalpy 0.219976 Eh
Thermal correction to Gibbs Free Energy 0.162699 Eh
Sum of electronic and zero-point Energies -657.129870 Eh
Sum of electronic and thermal Energies -657.115936 Eh
Sum of electronic and thermal Enthalpies -657.114992 Eh
Sum of electronic and thermal Free Energies -657.172269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4041 0.8330 0.0015 0.9258

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2047 -84.0583 -109.2225 0.0179 0.1092 -0.1326

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