GENERAL INFO

Title: 000081904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 1 Br 2 N 3
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: -267.469021726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6375 2.2638 -0.0001 3.4758

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4254 -58.7710 -58.9377 -5.4206 -0.0002 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -267.469014977 Eh
Zero-point correction 0.037676 Eh
Thermal correction to Energy 0.043996 Eh
Thermal correction to Enthalpy 0.044941 Eh
Thermal correction to Gibbs Free Energy 0.004424 Eh
Sum of electronic and zero-point Energies -267.431339 Eh
Sum of electronic and thermal Energies -267.425019 Eh
Sum of electronic and thermal Enthalpies -267.424074 Eh
Sum of electronic and thermal Free Energies -267.464591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6920 2.1985 -0.0001 3.4757

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2514 -57.5924 -58.9378 -6.1048 -0.0003 -0.0007

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