GENERAL INFO

Title: 000267816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12BrN3O5
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: -978.902057153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4035 1.7674 -1.3477 12.6010

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8168 -115.2544 -123.2806 -21.3554 -6.6331 4.5082

JOB |

Energies

Energy Value Units
SCF Done: -978.901982539 Eh
Zero-point correction 0.232736 Eh
Thermal correction to Energy 0.251080 Eh
Thermal correction to Enthalpy 0.252024 Eh
Thermal correction to Gibbs Free Energy 0.184200 Eh
Sum of electronic and zero-point Energies -978.669246 Eh
Sum of electronic and thermal Energies -978.650903 Eh
Sum of electronic and thermal Enthalpies -978.649959 Eh
Sum of electronic and thermal Free Energies -978.717783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2594 -2.9163 0.0969 12.6019

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9207 -114.2168 -121.3148 -6.3246 -12.8890 -10.6923

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