GENERAL INFO

Title: 000249191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8Br2N6
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: -702.200284789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7327 1.6562 0.1334 5.0159

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3103 -96.2647 -122.8604 -5.5734 -0.1062 0.7397

JOB |

Energies

Energy Value Units
SCF Done: -702.200321944 Eh
Zero-point correction 0.173524 Eh
Thermal correction to Energy 0.189143 Eh
Thermal correction to Enthalpy 0.190088 Eh
Thermal correction to Gibbs Free Energy 0.127882 Eh
Sum of electronic and zero-point Energies -702.026798 Eh
Sum of electronic and thermal Energies -702.011179 Eh
Sum of electronic and thermal Enthalpies -702.010234 Eh
Sum of electronic and thermal Free Energies -702.072440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8537 -1.2631 -0.0012 5.0154

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4057 -94.5797 -122.8779 0.9371 -0.0978 0.0931

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