GENERAL INFO

Title: 000243824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9BrN4O
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: -693.221129241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4073 0.0959 0.1481 4.4108

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4050 -89.6320 -99.8693 4.2060 1.5959 -7.5936

JOB |

Energies

Energy Value Units
SCF Done: -693.221087706 Eh
Zero-point correction 0.181311 Eh
Thermal correction to Energy 0.195681 Eh
Thermal correction to Enthalpy 0.196625 Eh
Thermal correction to Gibbs Free Energy 0.137683 Eh
Sum of electronic and zero-point Energies -693.039776 Eh
Sum of electronic and thermal Energies -693.025406 Eh
Sum of electronic and thermal Enthalpies -693.024462 Eh
Sum of electronic and thermal Free Energies -693.083405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4061 -0.0230 -0.2023 4.4108

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8618 -85.6461 -103.8029 -3.6431 -3.5931 -0.9636

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