GENERAL INFO

Title: 000270861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12BrN5O4
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: -1051.18172666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6803 -0.3686 3.9886 4.3437

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6006 -135.5731 -132.0881 20.0261 -14.7728 4.7773

JOB |

Energies

Energy Value Units
SCF Done: -1051.18168731 Eh
Zero-point correction 0.243187 Eh
Thermal correction to Energy 0.264173 Eh
Thermal correction to Enthalpy 0.265117 Eh
Thermal correction to Gibbs Free Energy 0.190399 Eh
Sum of electronic and zero-point Energies -1050.938500 Eh
Sum of electronic and thermal Energies -1050.917514 Eh
Sum of electronic and thermal Enthalpies -1050.916570 Eh
Sum of electronic and thermal Free Energies -1050.991289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5859 0.1921 4.0399 4.3443

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7326 -127.4001 -133.0777 9.8110 -18.6125 2.6292

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