GENERAL INFO

Title: 000177418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 Br 1 N 4 O 3
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: -882.782154048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7393 -0.3233 0.7750 1.1188

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6963 -122.5742 -115.8268 19.7964 -3.3922 7.1713

JOB |

Energies

Energy Value Units
SCF Done: -882.782107697 Eh
Zero-point correction 0.221016 Eh
Thermal correction to Energy 0.237042 Eh
Thermal correction to Enthalpy 0.237986 Eh
Thermal correction to Gibbs Free Energy 0.176619 Eh
Sum of electronic and zero-point Energies -882.561092 Eh
Sum of electronic and thermal Energies -882.545066 Eh
Sum of electronic and thermal Enthalpies -882.544122 Eh
Sum of electronic and thermal Free Energies -882.605489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5794 0.5837 0.7578 1.1184

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9859 -137.8343 -115.1554 23.4559 0.3281 -6.8678

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