GENERAL INFO

Title: 000263631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H3BrN2O
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: -313.833645956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8651 1.0068 0.6944 2.2304

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3102 -54.9084 -55.8735 -5.9435 -8.2368 -4.6670

JOB |

Energies

Energy Value Units
SCF Done: -313.833619878 Eh
Zero-point correction 0.061676 Eh
Thermal correction to Energy 0.069250 Eh
Thermal correction to Enthalpy 0.070195 Eh
Thermal correction to Gibbs Free Energy 0.027248 Eh
Sum of electronic and zero-point Energies -313.771944 Eh
Sum of electronic and thermal Energies -313.764369 Eh
Sum of electronic and thermal Enthalpies -313.763425 Eh
Sum of electronic and thermal Free Energies -313.806372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5211 -0.3386 2.1420 2.2303

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8166 -63.9678 -44.0391 0.9469 6.8045 -3.9907

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