GENERAL INFO

Title: 000078369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -371.295303056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0418 5.1439 -0.0079 5.9760

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9069 -57.2821 -67.2441 -4.5597 0.0323 -0.0097

JOB |

Energies

Energy Value Units
SCF Done: -371.295342106 Eh
Zero-point correction 0.109017 Eh
Thermal correction to Energy 0.117557 Eh
Thermal correction to Enthalpy 0.118501 Eh
Thermal correction to Gibbs Free Energy 0.074988 Eh
Sum of electronic and zero-point Energies -371.186325 Eh
Sum of electronic and thermal Energies -371.177785 Eh
Sum of electronic and thermal Enthalpies -371.176841 Eh
Sum of electronic and thermal Free Energies -371.220354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5125 -5.4224 0.0068 5.9762

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4632 -57.8225 -67.2449 9.3018 -0.0369 -0.0084

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