GENERAL INFO

Title: 000218595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10Br2N4O2
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: -820.388576257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3479 -0.2997 -1.5998 2.1133

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6897 -135.0568 -126.1440 -1.6983 4.7015 3.4200

JOB |

Energies

Energy Value Units
SCF Done: -820.388651622 Eh
Zero-point correction 0.203442 Eh
Thermal correction to Energy 0.221864 Eh
Thermal correction to Enthalpy 0.222808 Eh
Thermal correction to Gibbs Free Energy 0.154240 Eh
Sum of electronic and zero-point Energies -820.185210 Eh
Sum of electronic and thermal Energies -820.166788 Eh
Sum of electronic and thermal Enthalpies -820.165844 Eh
Sum of electronic and thermal Free Energies -820.234412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5290 0.0352 -1.4585 2.1134

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7074 -134.7453 -126.6597 -2.9683 -6.2146 -2.4970

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