GENERAL INFO

Title: 000191773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -921.950274896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1573 -3.5702 -0.8361 3.8451

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3113 -108.7530 -135.9102 -3.1737 -5.9110 -0.4124

JOB |

Energies

Energy Value Units
SCF Done: -921.950265848 Eh
Zero-point correction 0.241910 Eh
Thermal correction to Energy 0.262417 Eh
Thermal correction to Enthalpy 0.263361 Eh
Thermal correction to Gibbs Free Energy 0.187397 Eh
Sum of electronic and zero-point Energies -921.708356 Eh
Sum of electronic and thermal Energies -921.687849 Eh
Sum of electronic and thermal Enthalpies -921.686905 Eh
Sum of electronic and thermal Free Energies -921.762869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2745 3.8210 -0.3314 3.8451

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3108 -113.1720 -133.9345 11.6586 2.7820 -10.7274

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