GENERAL INFO

Title: 000020613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 Br 2 N 4
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: -360.849476378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 -4.6116 0.0042 4.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0899 -58.9078 -70.4603 -0.0043 -0.0010 -0.0046

JOB |

Energies

Energy Value Units
SCF Done: -360.849476383 Eh
Zero-point correction 0.059357 Eh
Thermal correction to Energy 0.067642 Eh
Thermal correction to Enthalpy 0.068586 Eh
Thermal correction to Gibbs Free Energy 0.023611 Eh
Sum of electronic and zero-point Energies -360.790119 Eh
Sum of electronic and thermal Energies -360.781835 Eh
Sum of electronic and thermal Enthalpies -360.780890 Eh
Sum of electronic and thermal Free Energies -360.825866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.6116 -0.0071 4.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0899 -52.5212 -70.4603 0.0000 0.0010 -0.0112

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