GENERAL INFO

Title: 000236843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11BrN4O3
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: -996.912194738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8120 -3.0612 0.6172 3.6104

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9938 -145.6125 -136.0860 -6.7407 -1.9266 -1.7987

JOB |

Energies

Energy Value Units
SCF Done: -996.912165661 Eh
Zero-point correction 0.233812 Eh
Thermal correction to Energy 0.252872 Eh
Thermal correction to Enthalpy 0.253817 Eh
Thermal correction to Gibbs Free Energy 0.182138 Eh
Sum of electronic and zero-point Energies -996.678354 Eh
Sum of electronic and thermal Energies -996.659293 Eh
Sum of electronic and thermal Enthalpies -996.658349 Eh
Sum of electronic and thermal Free Energies -996.730027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0359 -2.9687 -0.2752 3.6102

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1671 -147.1291 -136.3642 2.8226 -2.3014 2.7188

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