GENERAL INFO

Title: 000147640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 Br 1 N 3 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: -486.886768270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9949 -0.9258 -0.0011 2.1993

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1639 -63.3648 -77.6497 13.2566 -0.0179 -0.0071

JOB |

Energies

Energy Value Units
SCF Done: -486.886766802 Eh
Zero-point correction 0.163573 Eh
Thermal correction to Energy 0.175179 Eh
Thermal correction to Enthalpy 0.176123 Eh
Thermal correction to Gibbs Free Energy 0.125456 Eh
Sum of electronic and zero-point Energies -486.723194 Eh
Sum of electronic and thermal Energies -486.711588 Eh
Sum of electronic and thermal Enthalpies -486.710644 Eh
Sum of electronic and thermal Free Energies -486.761311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5039 1.6048 0.0011 2.1994

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5409 -56.2580 -77.6500 -2.4937 0.0139 -0.0121

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