GENERAL INFO

Title: 000268983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H20BrN5O5
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: -1549.61582177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5708 -3.7680 3.9791 5.7008

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.7831 -209.9510 -241.9243 -33.4109 5.3768 14.6813

JOB |

Energies

Energy Value Units
SCF Done: -1549.61578604 Eh
Zero-point correction 0.396851 Eh
Thermal correction to Energy 0.428133 Eh
Thermal correction to Enthalpy 0.429077 Eh
Thermal correction to Gibbs Free Energy 0.324356 Eh
Sum of electronic and zero-point Energies -1549.218935 Eh
Sum of electronic and thermal Energies -1549.187653 Eh
Sum of electronic and thermal Enthalpies -1549.186709 Eh
Sum of electronic and thermal Free Energies -1549.291430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4220 -5.5622 -1.1752 5.7006

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.2576 -248.5072 -204.3717 -25.7723 -27.1803 1.3594

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