GENERAL INFO

Title: 000192870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 Br 1 N 6 O 1
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: -957.221617730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2531 0.9346 0.5781 1.1277

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5538 -130.9372 -135.5710 -3.8005 9.6815 -0.1443

JOB |

Energies

Energy Value Units
SCF Done: -957.221610665 Eh
Zero-point correction 0.261682 Eh
Thermal correction to Energy 0.280765 Eh
Thermal correction to Enthalpy 0.281709 Eh
Thermal correction to Gibbs Free Energy 0.210486 Eh
Sum of electronic and zero-point Energies -956.959929 Eh
Sum of electronic and thermal Energies -956.940846 Eh
Sum of electronic and thermal Enthalpies -956.939901 Eh
Sum of electronic and thermal Free Energies -957.011124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5511 -0.9398 -0.2902 1.1275

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5331 -132.0961 -137.0475 -0.0529 -9.6735 -4.2886

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