GENERAL INFO

Title: 000240804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8BrClN4
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: -1077.45714647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5287 -2.7596 -0.0945 3.7442

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2773 -92.3077 -114.5738 -5.9607 0.1021 -0.4595

JOB |

Energies

Energy Value Units
SCF Done: -1077.45712206 Eh
Zero-point correction 0.168560 Eh
Thermal correction to Energy 0.182729 Eh
Thermal correction to Enthalpy 0.183673 Eh
Thermal correction to Gibbs Free Energy 0.125317 Eh
Sum of electronic and zero-point Energies -1077.288562 Eh
Sum of electronic and thermal Energies -1077.274393 Eh
Sum of electronic and thermal Enthalpies -1077.273449 Eh
Sum of electronic and thermal Free Energies -1077.331805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1583 3.0594 -0.0085 3.7441

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5900 -90.2045 -114.5850 -7.9944 0.0529 -0.0359

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