GENERAL INFO

Title: 000139386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Br 1 N 2 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: -468.496514254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6989 2.4981 0.0001 2.5940

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7727 -70.8567 -78.5322 14.1615 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -468.496478518 Eh
Zero-point correction 0.131834 Eh
Thermal correction to Energy 0.142184 Eh
Thermal correction to Enthalpy 0.143128 Eh
Thermal correction to Gibbs Free Energy 0.094431 Eh
Sum of electronic and zero-point Energies -468.364644 Eh
Sum of electronic and thermal Energies -468.354295 Eh
Sum of electronic and thermal Enthalpies -468.353350 Eh
Sum of electronic and thermal Free Energies -468.402047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4890 -2.5478 -0.0001 2.5943

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1516 -60.0226 -78.5328 -15.2582 -0.0002 -0.0002

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