GENERAL INFO

Title: 000266542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12BrN3O4
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: -903.806015694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4352 -7.0856 0.0711 7.8748

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5928 -117.7166 -118.9246 6.5873 0.0495 0.4099

JOB |

Energies

Energy Value Units
SCF Done: -903.806032818 Eh
Zero-point correction 0.225682 Eh
Thermal correction to Energy 0.244773 Eh
Thermal correction to Enthalpy 0.245717 Eh
Thermal correction to Gibbs Free Energy 0.176259 Eh
Sum of electronic and zero-point Energies -903.580351 Eh
Sum of electronic and thermal Energies -903.561260 Eh
Sum of electronic and thermal Enthalpies -903.560316 Eh
Sum of electronic and thermal Free Energies -903.629774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0266 6.0617 0.0034 7.8747

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0696 -109.4909 -118.9219 4.4401 0.0106 0.0035

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