GENERAL INFO

Title: 000279460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10BrN3O
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: -562.994833215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1942 -4.3898 0.0019 7.5920

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6313 -80.3889 -88.2584 -9.3905 0.0086 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -562.994818373 Eh
Zero-point correction 0.175689 Eh
Thermal correction to Energy 0.188682 Eh
Thermal correction to Enthalpy 0.189626 Eh
Thermal correction to Gibbs Free Energy 0.134610 Eh
Sum of electronic and zero-point Energies -562.819129 Eh
Sum of electronic and thermal Energies -562.806136 Eh
Sum of electronic and thermal Enthalpies -562.805192 Eh
Sum of electronic and thermal Free Energies -562.860208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3721 4.1269 0.0030 7.5918

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0583 -80.9332 -88.2583 -13.8059 -0.0148 0.0022

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