GENERAL INFO

Title: 000273488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170533
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: -689.432346309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0902 -2.1430 2.8446 5.4235

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2054 -93.1702 -95.2498 7.6258 -6.3505 -14.4718

JOB |

Energies

Energy Value Units
SCF Done: -689.432320583 Eh
Zero-point correction 0.183305 Eh
Thermal correction to Energy 0.197392 Eh
Thermal correction to Enthalpy 0.198336 Eh
Thermal correction to Gibbs Free Energy 0.141537 Eh
Sum of electronic and zero-point Energies -689.249015 Eh
Sum of electronic and thermal Energies -689.234929 Eh
Sum of electronic and thermal Enthalpies -689.233985 Eh
Sum of electronic and thermal Free Energies -689.290784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0426 1.9956 -0.0130 5.4231

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4020 -73.5344 -108.6574 -1.3670 0.0198 -0.0329

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