GENERAL INFO

Title: 000092977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -1050.22115830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.5074 7.5237 0.8189 16.3628

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1569 -123.6272 -130.7314 -11.0388 7.6884 -2.1782

JOB |

Energies

Energy Value Units
SCF Done: -1050.22108462 Eh
Zero-point correction 0.235686 Eh
Thermal correction to Energy 0.256170 Eh
Thermal correction to Enthalpy 0.257114 Eh
Thermal correction to Gibbs Free Energy 0.183877 Eh
Sum of electronic and zero-point Energies -1049.985398 Eh
Sum of electronic and thermal Energies -1049.964914 Eh
Sum of electronic and thermal Enthalpies -1049.963970 Eh
Sum of electronic and thermal Free Energies -1050.037207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.7969 3.7890 -1.9649 16.3633

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5070 -114.9053 -132.0404 -4.4679 3.3703 1.2239

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