GENERAL INFO

Title: 000056074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Br 1 N 2 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: -697.287427516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1276 1.5436 -0.6522 2.0198

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7719 -104.5453 -100.8117 -2.0941 3.7375 2.0991

JOB |

Energies

Energy Value Units
SCF Done: -697.287428950 Eh
Zero-point correction 0.194399 Eh
Thermal correction to Energy 0.209648 Eh
Thermal correction to Enthalpy 0.210592 Eh
Thermal correction to Gibbs Free Energy 0.150345 Eh
Sum of electronic and zero-point Energies -697.093030 Eh
Sum of electronic and thermal Energies -697.077781 Eh
Sum of electronic and thermal Enthalpies -697.076837 Eh
Sum of electronic and thermal Free Energies -697.137084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2006 1.8339 -0.8207 2.0192

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1446 -100.5901 -102.0529 -1.3886 4.1611 -0.0398

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