GENERAL INFO

Title: 000287712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12BrN3O4
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: -903.753263530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6417 -0.6590 -1.1600 7.7573

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4594 -124.6994 -119.1375 5.6125 -3.7771 8.5709

JOB |

Energies

Energy Value Units
SCF Done: -903.753268473 Eh
Zero-point correction 0.228116 Eh
Thermal correction to Energy 0.245479 Eh
Thermal correction to Enthalpy 0.246424 Eh
Thermal correction to Gibbs Free Energy 0.180493 Eh
Sum of electronic and zero-point Energies -903.525153 Eh
Sum of electronic and thermal Energies -903.507789 Eh
Sum of electronic and thermal Enthalpies -903.506845 Eh
Sum of electronic and thermal Free Energies -903.572776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3940 -2.0840 1.0773 7.7573

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5146 -133.4526 -114.4970 -1.6945 1.3017 5.8886

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