GENERAL INFO

Title: 000096714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -431.580799779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8073 -0.0181 -0.5314 0.9667

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0701 -65.5839 -68.0424 1.2614 2.5392 3.2903

JOB |

Energies

Energy Value Units
SCF Done: -431.580794797 Eh
Zero-point correction 0.146044 Eh
Thermal correction to Energy 0.157292 Eh
Thermal correction to Enthalpy 0.158236 Eh
Thermal correction to Gibbs Free Energy 0.107629 Eh
Sum of electronic and zero-point Energies -431.434751 Eh
Sum of electronic and thermal Energies -431.423503 Eh
Sum of electronic and thermal Enthalpies -431.422559 Eh
Sum of electronic and thermal Free Energies -431.473166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8200 -0.2156 -0.4634 0.9663

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8480 -65.6449 -68.1339 -0.0475 2.2184 3.8089

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