GENERAL INFO

Title: 000064978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Br 1 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: -935.801269705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9435 0.6783 -3.3617 4.5195

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5896 -132.3889 -117.5244 4.7579 -9.0610 -2.3594

JOB |

Energies

Energy Value Units
SCF Done: -935.801130751 Eh
Zero-point correction 0.202693 Eh
Thermal correction to Energy 0.220809 Eh
Thermal correction to Enthalpy 0.221753 Eh
Thermal correction to Gibbs Free Energy 0.152468 Eh
Sum of electronic and zero-point Energies -935.598438 Eh
Sum of electronic and thermal Energies -935.580322 Eh
Sum of electronic and thermal Enthalpies -935.579378 Eh
Sum of electronic and thermal Free Energies -935.648663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5446 -1.6640 -3.3427 4.5186

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0913 -130.8730 -118.3466 2.5348 7.8582 4.8368

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