GENERAL INFO

Title: 000240551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11BrN2O3
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: -659.264450082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9552 -1.5283 0.9924 2.0574

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2556 -94.2444 -98.9196 -2.5665 2.1464 -3.4450

JOB |

Energies

Energy Value Units
SCF Done: -659.264429877 Eh
Zero-point correction 0.190478 Eh
Thermal correction to Energy 0.204949 Eh
Thermal correction to Enthalpy 0.205893 Eh
Thermal correction to Gibbs Free Energy 0.146609 Eh
Sum of electronic and zero-point Energies -659.073952 Eh
Sum of electronic and thermal Energies -659.059481 Eh
Sum of electronic and thermal Enthalpies -659.058537 Eh
Sum of electronic and thermal Free Energies -659.117821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5440 1.2223 0.5972 2.0579

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5834 -93.1872 -99.3934 3.7944 1.1837 3.1477

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