GENERAL INFO

Title: 000180759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 Br 1 N 3 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: -752.267854005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4108 2.5545 0.4602 2.6280

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5822 -108.5412 -109.8897 2.0429 0.7908 1.6841

JOB |

Energies

Energy Value Units
SCF Done: -752.267818394 Eh
Zero-point correction 0.193928 Eh
Thermal correction to Energy 0.209739 Eh
Thermal correction to Enthalpy 0.210684 Eh
Thermal correction to Gibbs Free Energy 0.146568 Eh
Sum of electronic and zero-point Energies -752.073890 Eh
Sum of electronic and thermal Energies -752.058079 Eh
Sum of electronic and thermal Enthalpies -752.057135 Eh
Sum of electronic and thermal Free Energies -752.121251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7118 2.4861 -0.4675 2.6279

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3531 -106.5707 -110.8407 2.9038 1.0975 1.1250

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