GENERAL INFO

Title: 000232286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8BrN5O
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: -785.342265685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3818 -6.1657 1.1707 11.2873

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3584 -96.8337 -111.8212 21.2027 -1.9480 3.1154

JOB |

Energies

Energy Value Units
SCF Done: -785.342262839 Eh
Zero-point correction 0.180876 Eh
Thermal correction to Energy 0.196161 Eh
Thermal correction to Enthalpy 0.197105 Eh
Thermal correction to Gibbs Free Energy 0.136347 Eh
Sum of electronic and zero-point Energies -785.161386 Eh
Sum of electronic and thermal Energies -785.146102 Eh
Sum of electronic and thermal Enthalpies -785.145158 Eh
Sum of electronic and thermal Free Energies -785.205916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7319 5.6649 -0.7738 11.2872

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7544 -96.6477 -111.4164 -25.3436 1.4514 3.7804

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