GENERAL INFO

Title: 000223717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9BrN4O
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: -769.276566765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6129 0.0112 -0.0002 1.6130

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5028 -117.9576 -104.7098 5.4954 0.0004 0.0090

JOB |

Energies

Energy Value Units
SCF Done: -769.276569178 Eh
Zero-point correction 0.191859 Eh
Thermal correction to Energy 0.206175 Eh
Thermal correction to Enthalpy 0.207119 Eh
Thermal correction to Gibbs Free Energy 0.148098 Eh
Sum of electronic and zero-point Energies -769.084711 Eh
Sum of electronic and thermal Energies -769.070394 Eh
Sum of electronic and thermal Enthalpies -769.069450 Eh
Sum of electronic and thermal Free Energies -769.128471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6124 0.0329 -0.0002 1.6127

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0440 -117.8142 -104.7096 5.4809 -0.0030 0.0164

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