GENERAL INFO

Title: 000163947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Br 1 N 5 O 2
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: -824.823450003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9656 0.6966 -0.3189 1.2326

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1931 -111.6839 -113.5684 24.0467 -8.2626 2.3385

JOB |

Energies

Energy Value Units
SCF Done: -824.823525860 Eh
Zero-point correction 0.226067 Eh
Thermal correction to Energy 0.242181 Eh
Thermal correction to Enthalpy 0.243125 Eh
Thermal correction to Gibbs Free Energy 0.180222 Eh
Sum of electronic and zero-point Energies -824.597458 Eh
Sum of electronic and thermal Energies -824.581345 Eh
Sum of electronic and thermal Enthalpies -824.580400 Eh
Sum of electronic and thermal Free Energies -824.643304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1403 0.4614 0.0781 1.2326

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2812 -100.4074 -112.1740 17.4267 3.3535 0.4345

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