GENERAL INFO

Title: 000132663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Br 1 N 6 O 3
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: -955.219270382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7319 -1.4308 -0.3661 2.2761

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9455 -133.4795 -132.0036 15.5390 -6.3430 -2.7587

JOB |

Energies

Energy Value Units
SCF Done: -955.219288594 Eh
Zero-point correction 0.245332 Eh
Thermal correction to Energy 0.264428 Eh
Thermal correction to Enthalpy 0.265372 Eh
Thermal correction to Gibbs Free Energy 0.196240 Eh
Sum of electronic and zero-point Energies -954.973956 Eh
Sum of electronic and thermal Energies -954.954860 Eh
Sum of electronic and thermal Enthalpies -954.953916 Eh
Sum of electronic and thermal Free Energies -955.023048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2094 -1.7024 0.9059 2.2763

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1746 -138.4603 -133.3845 0.7062 -4.6009 2.3466

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