GENERAL INFO

Title: 000233574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H5BrN2O2
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: -390.243669454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4566 1.6814 1.0136 2.4446

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6511 -62.8071 -57.9083 -7.2117 -4.8701 -3.4380

JOB |

Energies

Energy Value Units
SCF Done: -390.243697800 Eh
Zero-point correction 0.090649 Eh
Thermal correction to Energy 0.099020 Eh
Thermal correction to Enthalpy 0.099964 Eh
Thermal correction to Gibbs Free Energy 0.055232 Eh
Sum of electronic and zero-point Energies -390.153049 Eh
Sum of electronic and thermal Energies -390.144678 Eh
Sum of electronic and thermal Enthalpies -390.143734 Eh
Sum of electronic and thermal Free Energies -390.188466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5955 2.3709 0.0106 2.4445

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9552 -64.9369 -56.2560 -4.9068 0.0649 0.0242

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