GENERAL INFO

Title: 000019798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -487.845972096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7731 0.2156 0.9145 2.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5594 -79.9377 -77.3715 -5.7796 2.5444 -0.1702

JOB |

Energies

Energy Value Units
SCF Done: -487.845998059 Eh
Zero-point correction 0.171109 Eh
Thermal correction to Energy 0.183263 Eh
Thermal correction to Enthalpy 0.184207 Eh
Thermal correction to Gibbs Free Energy 0.130451 Eh
Sum of electronic and zero-point Energies -487.674889 Eh
Sum of electronic and thermal Energies -487.662735 Eh
Sum of electronic and thermal Enthalpies -487.661791 Eh
Sum of electronic and thermal Free Energies -487.715547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7685 -0.3377 -0.8867 2.0070

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5479 -80.2752 -77.5452 3.3533 -1.9487 0.5104

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