GENERAL INFO

Title: 000279024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12BrN5
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: -750.607441100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7756 -1.2224 -0.5330 1.5427

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4059 -111.3778 -116.5997 3.7627 3.9285 1.4483

JOB |

Energies

Energy Value Units
SCF Done: -750.607422982 Eh
Zero-point correction 0.223589 Eh
Thermal correction to Energy 0.240707 Eh
Thermal correction to Enthalpy 0.241651 Eh
Thermal correction to Gibbs Free Energy 0.176603 Eh
Sum of electronic and zero-point Energies -750.383834 Eh
Sum of electronic and thermal Energies -750.366716 Eh
Sum of electronic and thermal Enthalpies -750.365772 Eh
Sum of electronic and thermal Free Energies -750.430820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8333 1.2319 0.4092 1.5425

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3324 -109.7994 -116.7662 -4.9071 -3.2454 1.3183

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