GENERAL INFO

Title: 000245279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8BrN5O2
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: -822.377932654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4593 6.8031 -0.3797 11.6578

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5143 -102.7976 -109.9178 -17.8373 -2.3858 4.1588

JOB |

Energies

Energy Value Units
SCF Done: -822.377951715 Eh
Zero-point correction 0.177546 Eh
Thermal correction to Energy 0.193806 Eh
Thermal correction to Enthalpy 0.194750 Eh
Thermal correction to Gibbs Free Energy 0.131391 Eh
Sum of electronic and zero-point Energies -822.200406 Eh
Sum of electronic and thermal Energies -822.184146 Eh
Sum of electronic and thermal Enthalpies -822.183201 Eh
Sum of electronic and thermal Free Energies -822.246561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9188 6.0118 -1.1744 11.6578

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1832 -100.4038 -110.8579 -20.4840 2.2551 4.0550

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