GENERAL INFO

Title: 000223720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10BrN5
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: -749.439989990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0052 -2.0077 0.1532 2.8417

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6504 -106.9582 -118.1154 6.1826 -0.4746 -0.8067

JOB |

Energies

Energy Value Units
SCF Done: -749.439983180 Eh
Zero-point correction 0.205849 Eh
Thermal correction to Energy 0.220990 Eh
Thermal correction to Enthalpy 0.221934 Eh
Thermal correction to Gibbs Free Energy 0.161266 Eh
Sum of electronic and zero-point Energies -749.234135 Eh
Sum of electronic and thermal Energies -749.218993 Eh
Sum of electronic and thermal Enthalpies -749.218049 Eh
Sum of electronic and thermal Free Energies -749.278717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0471 -1.9711 -0.0015 2.8417

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2138 -106.5252 -118.1731 -3.5849 0.0049 -0.0236

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