GENERAL INFO

Title: 000140122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 Br 1 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: -293.936370026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9512 -6.3461 0.0003 6.6393

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3307 -49.7455 -50.6541 -4.3287 0.0000 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -293.936367625 Eh
Zero-point correction 0.074303 Eh
Thermal correction to Energy 0.081000 Eh
Thermal correction to Enthalpy 0.081945 Eh
Thermal correction to Gibbs Free Energy 0.042008 Eh
Sum of electronic and zero-point Energies -293.862065 Eh
Sum of electronic and thermal Energies -293.855367 Eh
Sum of electronic and thermal Enthalpies -293.854423 Eh
Sum of electronic and thermal Free Energies -293.894360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0472 6.6391 0.0003 6.6393

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9845 -52.9556 -50.6543 -9.6345 -0.0005 0.0010

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