GENERAL INFO

Title: 000247644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11BrN4O4
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: -919.787067900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8941 0.4094 -0.0471 8.9036

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7939 -117.4796 -118.3764 -13.3775 1.0117 -11.9375

JOB |

Energies

Energy Value Units
SCF Done: -919.786989678 Eh
Zero-point correction 0.216123 Eh
Thermal correction to Energy 0.233210 Eh
Thermal correction to Enthalpy 0.234154 Eh
Thermal correction to Gibbs Free Energy 0.168497 Eh
Sum of electronic and zero-point Energies -919.570867 Eh
Sum of electronic and thermal Energies -919.553780 Eh
Sum of electronic and thermal Enthalpies -919.552836 Eh
Sum of electronic and thermal Free Energies -919.618493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7896 -1.4217 0.0743 8.9041

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1676 -116.9243 -114.1255 -11.9281 1.5635 -12.1675

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