GENERAL INFO

Title: 000100438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 Br 3 N 5 O 4
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: -1004.23519244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2463 0.6765 1.9740 3.8591

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0360 -146.4734 -159.9859 2.9275 5.7864 5.2038

JOB |

Energies

Energy Value Units
SCF Done: -1004.23520123 Eh
Zero-point correction 0.277611 Eh
Thermal correction to Energy 0.302931 Eh
Thermal correction to Enthalpy 0.303875 Eh
Thermal correction to Gibbs Free Energy 0.215779 Eh
Sum of electronic and zero-point Energies -1003.957590 Eh
Sum of electronic and thermal Energies -1003.932271 Eh
Sum of electronic and thermal Enthalpies -1003.931327 Eh
Sum of electronic and thermal Free Energies -1004.019422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4755 0.1312 1.6703 3.8582

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4967 -149.7371 -159.6741 5.9641 -11.9356 -5.4520

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