GENERAL INFO

Title: 000251736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4BrClN4
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: -846.731258155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8919 3.8481 0.0591 4.2884

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6587 -69.4180 -76.9510 -5.2783 -0.2929 0.3415

JOB |

Energies

Energy Value Units
SCF Done: -846.731257897 Eh
Zero-point correction 0.089203 Eh
Thermal correction to Energy 0.098797 Eh
Thermal correction to Enthalpy 0.099741 Eh
Thermal correction to Gibbs Free Energy 0.053195 Eh
Sum of electronic and zero-point Energies -846.642055 Eh
Sum of electronic and thermal Energies -846.632461 Eh
Sum of electronic and thermal Enthalpies -846.631517 Eh
Sum of electronic and thermal Free Energies -846.678063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9166 -3.8363 0.0001 4.2884

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4642 -68.1560 -76.9641 1.7822 -0.0009 -0.0001

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