GENERAL INFO

Title: 000096545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Br 1 N 4 O 6
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: -1070.12167465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0959 -0.5736 3.0461 7.7434

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9542 -153.9476 -120.3028 13.3117 12.2839 0.9168

JOB |

Energies

Energy Value Units
SCF Done: -1070.12169599 Eh
Zero-point correction 0.225116 Eh
Thermal correction to Energy 0.244636 Eh
Thermal correction to Enthalpy 0.245581 Eh
Thermal correction to Gibbs Free Energy 0.174917 Eh
Sum of electronic and zero-point Energies -1069.896580 Eh
Sum of electronic and thermal Energies -1069.877060 Eh
Sum of electronic and thermal Enthalpies -1069.876115 Eh
Sum of electronic and thermal Free Energies -1069.946779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9449 -1.6134 3.0208 7.7434

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8734 -147.0579 -120.6946 0.7470 -17.9456 3.0484

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