GENERAL INFO

Title: 000247425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8BrN3O3
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: -788.250745117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7403 0.5150 1.4674 3.1508

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3735 -117.7026 -101.4741 -0.4697 -5.1571 2.0419

JOB |

Energies

Energy Value Units
SCF Done: -788.250733979 Eh
Zero-point correction 0.174226 Eh
Thermal correction to Energy 0.189302 Eh
Thermal correction to Enthalpy 0.190246 Eh
Thermal correction to Gibbs Free Energy 0.129012 Eh
Sum of electronic and zero-point Energies -788.076508 Eh
Sum of electronic and thermal Energies -788.061432 Eh
Sum of electronic and thermal Enthalpies -788.060487 Eh
Sum of electronic and thermal Free Energies -788.121722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8327 -0.7967 -1.1265 3.1508

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6774 -111.1606 -107.6089 0.3146 2.6484 8.5993

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