GENERAL INFO

Title: 000260018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7BrN2O
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: -544.596509519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6396 5.8248 0.1165 6.0523

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6216 -93.5195 -85.8909 -0.7665 3.5363 1.9127

JOB |

Energies

Energy Value Units
SCF Done: -544.596506951 Eh
Zero-point correction 0.143702 Eh
Thermal correction to Energy 0.154464 Eh
Thermal correction to Enthalpy 0.155409 Eh
Thermal correction to Gibbs Free Energy 0.104496 Eh
Sum of electronic and zero-point Energies -544.452805 Eh
Sum of electronic and thermal Energies -544.442042 Eh
Sum of electronic and thermal Enthalpies -544.441098 Eh
Sum of electronic and thermal Free Energies -544.492011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7966 -5.9143 1.0110 6.0528

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8554 -92.5841 -85.9865 -14.3413 -1.7717 0.9194

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