GENERAL INFO

Title: 000291924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8BrN3O4
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: -939.314819961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0608 -1.3660 -0.5734 6.2393

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2658 -138.6613 -120.5281 1.7555 1.4567 -5.1475

JOB |

Energies

Energy Value Units
SCF Done: -939.314812628 Eh
Zero-point correction 0.187159 Eh
Thermal correction to Energy 0.204068 Eh
Thermal correction to Enthalpy 0.205012 Eh
Thermal correction to Gibbs Free Energy 0.139474 Eh
Sum of electronic and zero-point Energies -939.127654 Eh
Sum of electronic and thermal Energies -939.110745 Eh
Sum of electronic and thermal Enthalpies -939.109801 Eh
Sum of electronic and thermal Free Energies -939.175339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1777 -0.5724 0.6610 6.2393

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2640 -138.8100 -121.2272 -2.5863 -0.1125 6.4018

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