GENERAL INFO

Title: 000187221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 Br 1 N 5 O 5
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: -1280.97762182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6115 -15.8152 1.6622 16.5574

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5921 -178.9690 -159.9687 35.9194 0.9274 -17.6290

JOB |

Energies

Energy Value Units
SCF Done: -1280.97764832 Eh
Zero-point correction 0.316799 Eh
Thermal correction to Energy 0.341202 Eh
Thermal correction to Enthalpy 0.342146 Eh
Thermal correction to Gibbs Free Energy 0.261952 Eh
Sum of electronic and zero-point Energies -1280.660849 Eh
Sum of electronic and thermal Energies -1280.636446 Eh
Sum of electronic and thermal Enthalpies -1280.635502 Eh
Sum of electronic and thermal Free Energies -1280.715697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7332 -14.6208 0.7669 16.5577

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9246 -196.1694 -161.0950 41.4564 -2.2700 -17.5205

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