GENERAL INFO

Title: 000298009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11BrN4O4
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: -995.881822693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5930 0.2199 -1.1347 1.9682

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6352 -135.6927 -128.5201 3.8046 0.4415 -6.3313

JOB |

Energies

Energy Value Units
SCF Done: -995.881773480 Eh
Zero-point correction 0.226317 Eh
Thermal correction to Energy 0.245231 Eh
Thermal correction to Enthalpy 0.246175 Eh
Thermal correction to Gibbs Free Energy 0.177062 Eh
Sum of electronic and zero-point Energies -995.655457 Eh
Sum of electronic and thermal Energies -995.636543 Eh
Sum of electronic and thermal Enthalpies -995.635598 Eh
Sum of electronic and thermal Free Energies -995.704711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5820 -0.3085 1.1302 1.9686

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9288 -136.4201 -127.4620 -0.1604 -0.2136 -5.1017

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