GENERAL INFO

Title: 000094595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 Br 1 N 1 O 2
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: -413.383081966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2452 -0.1943 0.1610 6.2502

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8598 -59.7403 -61.0802 -2.7121 -0.6450 -1.4907

JOB |

Energies

Energy Value Units
SCF Done: -413.383070939 Eh
Zero-point correction 0.128137 Eh
Thermal correction to Energy 0.137773 Eh
Thermal correction to Enthalpy 0.138717 Eh
Thermal correction to Gibbs Free Energy 0.092595 Eh
Sum of electronic and zero-point Energies -413.254934 Eh
Sum of electronic and thermal Energies -413.245298 Eh
Sum of electronic and thermal Enthalpies -413.244354 Eh
Sum of electronic and thermal Free Energies -413.290476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8864 -5.9589 0.0414 6.2505

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5104 -73.4208 -61.1094 -3.1489 -1.2154 -0.6590

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