GENERAL INFO

Title: 000255719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7BrN2O2
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: -505.517131501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9695 -4.0484 -0.0006 4.1628

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3798 -67.3291 -73.3981 -8.7670 -0.0022 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -505.517130661 Eh
Zero-point correction 0.127594 Eh
Thermal correction to Energy 0.138826 Eh
Thermal correction to Enthalpy 0.139770 Eh
Thermal correction to Gibbs Free Energy 0.089186 Eh
Sum of electronic and zero-point Energies -505.389537 Eh
Sum of electronic and thermal Energies -505.378305 Eh
Sum of electronic and thermal Enthalpies -505.377361 Eh
Sum of electronic and thermal Free Energies -505.427945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7363 3.7834 0.0003 4.1628

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9865 -71.0250 -73.3976 12.3078 0.0015 -0.0003

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