GENERAL INFO

Title: 000248793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9Br2N5
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: -686.153875997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0627 -3.8538 0.5042 6.3826

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6271 -93.6823 -124.6947 0.8460 0.5885 -1.7773

JOB |

Energies

Energy Value Units
SCF Done: -686.153919442 Eh
Zero-point correction 0.184542 Eh
Thermal correction to Energy 0.200547 Eh
Thermal correction to Enthalpy 0.201491 Eh
Thermal correction to Gibbs Free Energy 0.138610 Eh
Sum of electronic and zero-point Energies -685.969378 Eh
Sum of electronic and thermal Energies -685.953373 Eh
Sum of electronic and thermal Enthalpies -685.952428 Eh
Sum of electronic and thermal Free Energies -686.015310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5041 -3.2301 -0.0143 6.3819

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8586 -91.4585 -124.8281 7.9810 0.2092 0.1450

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