GENERAL INFO

Title: 000286543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191154
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: -544.569419517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3921 -5.1317 0.0015 5.1466

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1698 -81.1307 -86.5376 -2.3828 -0.0017 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -544.569379868 Eh
Zero-point correction 0.142633 Eh
Thermal correction to Energy 0.153784 Eh
Thermal correction to Enthalpy 0.154728 Eh
Thermal correction to Gibbs Free Energy 0.104424 Eh
Sum of electronic and zero-point Energies -544.426747 Eh
Sum of electronic and thermal Energies -544.415596 Eh
Sum of electronic and thermal Enthalpies -544.414652 Eh
Sum of electronic and thermal Free Energies -544.464956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3826 5.1327 -0.0015 5.1469

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0449 -78.7710 -86.5375 -3.3586 0.0029 0.0015

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