GENERAL INFO

Title: 000250450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9BrN6O2
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: -877.702803534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5291 -4.6465 -0.9181 5.3693

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0984 -111.4574 -123.0926 -14.1859 -2.6134 2.3840

JOB |

Energies

Energy Value Units
SCF Done: -877.702785014 Eh
Zero-point correction 0.196777 Eh
Thermal correction to Energy 0.213115 Eh
Thermal correction to Enthalpy 0.214059 Eh
Thermal correction to Gibbs Free Energy 0.150982 Eh
Sum of electronic and zero-point Energies -877.506008 Eh
Sum of electronic and thermal Energies -877.489670 Eh
Sum of electronic and thermal Enthalpies -877.488726 Eh
Sum of electronic and thermal Free Energies -877.551803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2486 4.8752 -0.0084 5.3688

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2082 -109.5105 -123.5563 -18.8087 0.0197 0.0333

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