GENERAL INFO

Title: 000289667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9BrN2O3
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: -695.952470459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1382 -7.1574 0.6163 8.2905

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3129 -103.9755 -97.2714 6.1215 4.2331 1.5104

JOB |

Energies

Energy Value Units
SCF Done: -695.952430268 Eh
Zero-point correction 0.170347 Eh
Thermal correction to Energy 0.185150 Eh
Thermal correction to Enthalpy 0.186094 Eh
Thermal correction to Gibbs Free Energy 0.127507 Eh
Sum of electronic and zero-point Energies -695.782083 Eh
Sum of electronic and thermal Energies -695.767280 Eh
Sum of electronic and thermal Enthalpies -695.766336 Eh
Sum of electronic and thermal Free Energies -695.824923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7459 -8.1806 -1.1197 8.2905

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1955 -103.4461 -97.9053 10.8459 6.5089 1.8761

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