GENERAL INFO

Title: 000198235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -486.632556585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9803 -1.6129 0.0036 4.2947

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5111 -79.7936 -81.1528 1.4642 0.0029 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -486.632534454 Eh
Zero-point correction 0.147547 Eh
Thermal correction to Energy 0.157766 Eh
Thermal correction to Enthalpy 0.158710 Eh
Thermal correction to Gibbs Free Energy 0.110655 Eh
Sum of electronic and zero-point Energies -486.484987 Eh
Sum of electronic and thermal Energies -486.474768 Eh
Sum of electronic and thermal Enthalpies -486.473824 Eh
Sum of electronic and thermal Free Energies -486.521879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2940 -0.0672 0.0016 4.2946

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5908 -77.5816 -81.1528 3.6292 0.0023 0.0036

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