GENERAL INFO

Title: 000297254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9BrN6
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: -689.257916111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5958 -2.5862 -5.3046 6.1134

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6424 -99.7399 -108.4268 -11.7153 -18.8337 -8.1936

JOB |

Energies

Energy Value Units
SCF Done: -689.257913618 Eh
Zero-point correction 0.178379 Eh
Thermal correction to Energy 0.192406 Eh
Thermal correction to Enthalpy 0.193350 Eh
Thermal correction to Gibbs Free Energy 0.134484 Eh
Sum of electronic and zero-point Energies -689.079535 Eh
Sum of electronic and thermal Energies -689.065507 Eh
Sum of electronic and thermal Enthalpies -689.064563 Eh
Sum of electronic and thermal Free Energies -689.123429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9612 1.1366 5.6781 6.1138

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3129 -92.9414 -109.9426 -2.1914 -21.4691 4.0898

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