GENERAL INFO

Title: 000097933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 Br 1 N 1 O 3
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: -527.842923864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9065 -0.2689 0.8136 2.0902

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2803 -85.2802 -75.0650 3.2999 0.7539 -5.1759

JOB |

Energies

Energy Value Units
SCF Done: -527.842917112 Eh
Zero-point correction 0.160302 Eh
Thermal correction to Energy 0.173118 Eh
Thermal correction to Enthalpy 0.174062 Eh
Thermal correction to Gibbs Free Energy 0.118736 Eh
Sum of electronic and zero-point Energies -527.682615 Eh
Sum of electronic and thermal Energies -527.669799 Eh
Sum of electronic and thermal Enthalpies -527.668855 Eh
Sum of electronic and thermal Free Energies -527.724181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0110 -0.3649 -0.4369 2.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8192 -85.3815 -72.3414 -7.6518 0.7513 -0.3979

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