GENERAL INFO

Title: 000270613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9BrN2O3
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: -658.019642167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6037 0.6633 -0.7958 5.6986

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9101 -100.4259 -87.7390 -2.2306 -4.0066 2.8238

JOB |

Energies

Energy Value Units
SCF Done: -658.019665131 Eh
Zero-point correction 0.169646 Eh
Thermal correction to Energy 0.182302 Eh
Thermal correction to Enthalpy 0.183247 Eh
Thermal correction to Gibbs Free Energy 0.128112 Eh
Sum of electronic and zero-point Energies -657.850019 Eh
Sum of electronic and thermal Energies -657.837363 Eh
Sum of electronic and thermal Enthalpies -657.836419 Eh
Sum of electronic and thermal Free Energies -657.891553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3481 -1.8156 -0.7596 5.6987

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5629 -100.2733 -87.6518 -0.7504 -3.0189 3.5991

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