GENERAL INFO

Title: 000020775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 Br 2 N 4
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: -517.853987988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7689 -0.5187 -0.9212 5.8650

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9388 -98.4523 -95.5046 -0.9514 -0.0643 -0.6847

JOB |

Energies

Energy Value Units
SCF Done: -517.853971316 Eh
Zero-point correction 0.169856 Eh
Thermal correction to Energy 0.184075 Eh
Thermal correction to Enthalpy 0.185019 Eh
Thermal correction to Gibbs Free Energy 0.124958 Eh
Sum of electronic and zero-point Energies -517.684116 Eh
Sum of electronic and thermal Energies -517.669896 Eh
Sum of electronic and thermal Enthalpies -517.668952 Eh
Sum of electronic and thermal Free Energies -517.729013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5879 -1.7199 0.4613 5.8648

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3203 -97.2950 -95.2576 4.3487 -0.7926 -0.2267

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