GENERAL INFO

Title: 000139657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 Br 1 N 2 O 1
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: -391.122964359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2987 -2.0185 -0.0009 2.0405

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2914 -63.2515 -62.0507 -5.8151 -0.0019 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -391.122957616 Eh
Zero-point correction 0.096143 Eh
Thermal correction to Energy 0.104548 Eh
Thermal correction to Enthalpy 0.105492 Eh
Thermal correction to Gibbs Free Energy 0.061434 Eh
Sum of electronic and zero-point Energies -391.026814 Eh
Sum of electronic and thermal Energies -391.018409 Eh
Sum of electronic and thermal Enthalpies -391.017465 Eh
Sum of electronic and thermal Free Energies -391.061524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2394 -2.0263 0.0005 2.0404

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1517 -63.2957 -62.0508 8.0788 -0.0024 -0.0007

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