GENERAL INFO

Title: 000238016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9BrN6O
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: -802.572091476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5634 -3.9333 -0.9629 5.3941

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5083 -104.2314 -117.5498 -9.3900 -2.2517 3.2362

JOB |

Energies

Energy Value Units
SCF Done: -802.572092650 Eh
Zero-point correction 0.192177 Eh
Thermal correction to Energy 0.207755 Eh
Thermal correction to Enthalpy 0.208699 Eh
Thermal correction to Gibbs Free Energy 0.147741 Eh
Sum of electronic and zero-point Energies -802.379915 Eh
Sum of electronic and thermal Energies -802.364338 Eh
Sum of electronic and thermal Enthalpies -802.363394 Eh
Sum of electronic and thermal Free Energies -802.424352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5016 4.1032 0.0127 5.3942

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2696 -103.7455 -118.2940 -13.7975 0.0053 0.0045

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