GENERAL INFO

Title: 000034888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 Br 4 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: -543.411586335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1720 1.4616 0.0130 7.3195

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2784 -126.7511 -125.4861 1.8410 0.0153 0.0223

JOB |

Energies

Energy Value Units
SCF Done: -543.411518627 Eh
Zero-point correction 0.151086 Eh
Thermal correction to Energy 0.168238 Eh
Thermal correction to Enthalpy 0.169182 Eh
Thermal correction to Gibbs Free Energy 0.097930 Eh
Sum of electronic and zero-point Energies -543.260433 Eh
Sum of electronic and thermal Energies -543.243281 Eh
Sum of electronic and thermal Enthalpies -543.242337 Eh
Sum of electronic and thermal Free Energies -543.313589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9430 6.7022 -0.0203 7.3199

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3086 -103.9623 -125.4819 -10.4741 0.0129 -0.0741

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