GENERAL INFO

Title: 000214652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H4Br2N4O2
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: -778.658238074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3046 0.3252 0.0011 3.3206

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2407 -136.2111 -121.2037 -16.2105 0.0024 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -778.658236898 Eh
Zero-point correction 0.129392 Eh
Thermal correction to Energy 0.144264 Eh
Thermal correction to Enthalpy 0.145208 Eh
Thermal correction to Gibbs Free Energy 0.084134 Eh
Sum of electronic and zero-point Energies -778.528845 Eh
Sum of electronic and thermal Energies -778.513973 Eh
Sum of electronic and thermal Enthalpies -778.513028 Eh
Sum of electronic and thermal Free Energies -778.574103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3068 0.3028 -0.0011 3.3206

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9686 -136.3096 -121.2037 17.9342 0.0040 0.0007

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