GENERAL INFO

Title: 000256003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10Br2N2O
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: -407.555265021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0785 -0.0004 0.0785

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4021 -83.2056 -78.8495 -0.0017 6.9945 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -407.555264559 Eh
Zero-point correction 0.155189 Eh
Thermal correction to Energy 0.167475 Eh
Thermal correction to Enthalpy 0.168419 Eh
Thermal correction to Gibbs Free Energy 0.110821 Eh
Sum of electronic and zero-point Energies -407.400076 Eh
Sum of electronic and thermal Energies -407.387790 Eh
Sum of electronic and thermal Enthalpies -407.386846 Eh
Sum of electronic and thermal Free Energies -407.444444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0786 0.0004 0.0786

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0860 -83.0987 -78.1661 -0.0002 6.6314 -0.0001

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