GENERAL INFO

Title: 000035047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 Br 3 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: -698.903228141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1345 4.6786 -0.5158 4.8417

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3744 -116.3102 -136.5393 12.5093 -1.1637 -0.0569

JOB |

Energies

Energy Value Units
SCF Done: -698.903224393 Eh
Zero-point correction 0.173449 Eh
Thermal correction to Energy 0.190728 Eh
Thermal correction to Enthalpy 0.191672 Eh
Thermal correction to Gibbs Free Energy 0.123681 Eh
Sum of electronic and zero-point Energies -698.729775 Eh
Sum of electronic and thermal Energies -698.712497 Eh
Sum of electronic and thermal Enthalpies -698.711553 Eh
Sum of electronic and thermal Free Energies -698.779544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4197 4.1897 -0.1828 4.8417

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5224 -104.9097 -136.3825 2.9763 -0.7697 -0.0753

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