GENERAL INFO

Title: 000219733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7BrN4
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: -616.820053568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3562 1.8938 -0.8645 3.9494

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1006 -85.0174 -97.7964 3.9057 -1.1986 1.4767

JOB |

Energies

Energy Value Units
SCF Done: -616.820044967 Eh
Zero-point correction 0.153483 Eh
Thermal correction to Energy 0.166611 Eh
Thermal correction to Enthalpy 0.167556 Eh
Thermal correction to Gibbs Free Energy 0.112123 Eh
Sum of electronic and zero-point Energies -616.666562 Eh
Sum of electronic and thermal Energies -616.653434 Eh
Sum of electronic and thermal Enthalpies -616.652489 Eh
Sum of electronic and thermal Free Energies -616.707922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4184 -1.7983 -0.8238 3.9495

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1699 -85.5760 -97.8419 2.6711 0.3682 -1.7055

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