GENERAL INFO

Title: 000118211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 Br 1 N 6 O 8
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: -1678.05141870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2145 0.7232 -0.2038 12.2376

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.8922 -194.9051 -215.5036 18.2527 -30.4387 3.4133

JOB |

Energies

Energy Value Units
SCF Done: -1678.05141954 Eh
Zero-point correction 0.399844 Eh
Thermal correction to Energy 0.434647 Eh
Thermal correction to Enthalpy 0.435591 Eh
Thermal correction to Gibbs Free Energy 0.326441 Eh
Sum of electronic and zero-point Energies -1677.651575 Eh
Sum of electronic and thermal Energies -1677.616773 Eh
Sum of electronic and thermal Enthalpies -1677.615829 Eh
Sum of electronic and thermal Free Energies -1677.724979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1971 0.9730 0.2006 12.2375

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.4624 -207.0654 -205.2094 34.9618 -14.4053 11.3439

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