GENERAL INFO

Title: 000267779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12BrN3O3
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: -752.493665120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0466 -3.7808 0.7738 5.5918

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3030 -112.0968 -103.5700 8.5857 -0.3697 0.0072

JOB |

Energies

Energy Value Units
SCF Done: -752.493696461 Eh
Zero-point correction 0.212072 Eh
Thermal correction to Energy 0.227254 Eh
Thermal correction to Enthalpy 0.228198 Eh
Thermal correction to Gibbs Free Energy 0.168323 Eh
Sum of electronic and zero-point Energies -752.281625 Eh
Sum of electronic and thermal Energies -752.266443 Eh
Sum of electronic and thermal Enthalpies -752.265499 Eh
Sum of electronic and thermal Free Energies -752.325374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8982 -4.7032 0.8682 5.5923

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9941 -119.6265 -103.6291 0.1269 0.0016 0.9293

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