GENERAL INFO

Title: 000290690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8BrN3O2
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: -712.945226152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7570 -1.3591 -2.8134 9.2977

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1478 -97.9019 -98.7982 -0.1955 -8.9509 5.6214

JOB |

Energies

Energy Value Units
SCF Done: -712.945235927 Eh
Zero-point correction 0.167979 Eh
Thermal correction to Energy 0.181901 Eh
Thermal correction to Enthalpy 0.182845 Eh
Thermal correction to Gibbs Free Energy 0.122344 Eh
Sum of electronic and zero-point Energies -712.777257 Eh
Sum of electronic and thermal Energies -712.763335 Eh
Sum of electronic and thermal Enthalpies -712.762391 Eh
Sum of electronic and thermal Free Energies -712.822892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4882 2.9498 -2.3852 9.2973

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5896 -110.4373 -92.3011 13.1274 -3.4965 1.4524

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