GENERAL INFO

Title: 000240898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13BrN4
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: -696.588970178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3124 0.4080 -0.0553 0.5168

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3263 -92.8360 -114.3867 5.5243 -1.5747 -4.5459

JOB |

Energies

Energy Value Units
SCF Done: -696.588929391 Eh
Zero-point correction 0.232740 Eh
Thermal correction to Energy 0.248974 Eh
Thermal correction to Enthalpy 0.249918 Eh
Thermal correction to Gibbs Free Energy 0.187926 Eh
Sum of electronic and zero-point Energies -696.356190 Eh
Sum of electronic and thermal Energies -696.339955 Eh
Sum of electronic and thermal Enthalpies -696.339011 Eh
Sum of electronic and thermal Free Energies -696.401003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3873 0.3417 0.0110 0.5166

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7625 -89.8054 -115.3245 2.9683 -0.0175 -0.0534

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