GENERAL INFO

Title: 000104287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 Br 1 N 6 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: -1413.38809120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3107 -0.5471 -1.7848 12.4514

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.0159 -173.2150 -199.0915 -28.7572 6.6142 2.5298

JOB |

Energies

Energy Value Units
SCF Done: -1413.38813159 Eh
Zero-point correction 0.359620 Eh
Thermal correction to Energy 0.388828 Eh
Thermal correction to Enthalpy 0.389772 Eh
Thermal correction to Gibbs Free Energy 0.295166 Eh
Sum of electronic and zero-point Energies -1413.028511 Eh
Sum of electronic and thermal Energies -1412.999304 Eh
Sum of electronic and thermal Enthalpies -1412.998360 Eh
Sum of electronic and thermal Free Energies -1413.092966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1959 0.9052 2.3504 12.4532

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5517 -186.8580 -186.5851 29.0982 -10.1901 -14.9491

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