GENERAL INFO

Title: 000034890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 Br 3 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: -530.627040027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0519 -1.0261 -0.1869 5.1584

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3175 -107.0275 -109.6976 6.6997 0.0033 -0.3628

JOB |

Energies

Energy Value Units
SCF Done: -530.627084224 Eh
Zero-point correction 0.158859 Eh
Thermal correction to Energy 0.174331 Eh
Thermal correction to Enthalpy 0.175275 Eh
Thermal correction to Gibbs Free Energy 0.111028 Eh
Sum of electronic and zero-point Energies -530.468225 Eh
Sum of electronic and thermal Energies -530.452754 Eh
Sum of electronic and thermal Enthalpies -530.451809 Eh
Sum of electronic and thermal Free Energies -530.516056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1565 -0.1055 -0.0739 5.1581

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8447 -104.0402 -109.6914 4.7603 -0.0996 0.0166

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