GENERAL INFO

Title: 000273483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8BrN5
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: -634.130079301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5984 -1.3416 0.1371 3.8428

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0010 -77.3761 -101.3131 6.7461 0.2708 -0.2288

JOB |

Energies

Energy Value Units
SCF Done: -634.130086131 Eh
Zero-point correction 0.166581 Eh
Thermal correction to Energy 0.179502 Eh
Thermal correction to Enthalpy 0.180447 Eh
Thermal correction to Gibbs Free Energy 0.125607 Eh
Sum of electronic and zero-point Energies -633.963505 Eh
Sum of electronic and thermal Energies -633.950584 Eh
Sum of electronic and thermal Enthalpies -633.949639 Eh
Sum of electronic and thermal Free Energies -634.004479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8068 0.5204 0.0038 3.8422

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6510 -74.4864 -101.3207 -3.4225 -0.0116 -0.0215

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