GENERAL INFO

Title: 000035061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 Br 2 N 5
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: -494.687305577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5743 0.7656 0.2502 3.6640

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2405 -74.0776 -97.2353 -2.9837 1.7548 4.1029

JOB |

Energies

Energy Value Units
SCF Done: -494.687258197 Eh
Zero-point correction 0.133763 Eh
Thermal correction to Energy 0.145996 Eh
Thermal correction to Enthalpy 0.146940 Eh
Thermal correction to Gibbs Free Energy 0.092293 Eh
Sum of electronic and zero-point Energies -494.553495 Eh
Sum of electronic and thermal Energies -494.541263 Eh
Sum of electronic and thermal Enthalpies -494.540318 Eh
Sum of electronic and thermal Free Energies -494.594966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5144 -0.8169 0.6383 3.6641

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6836 -96.0344 -73.6804 -5.9857 -2.4996 -3.3300

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