GENERAL INFO

Title: 000232291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9Cl2N5O
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: -1730.56988546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1490 -3.1725 -4.4703 10.6655

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2389 -118.8144 -122.8170 22.6462 10.5572 -3.8055

JOB |

Energies

Energy Value Units
SCF Done: -1730.56985931 Eh
Zero-point correction 0.200287 Eh
Thermal correction to Energy 0.217865 Eh
Thermal correction to Enthalpy 0.218809 Eh
Thermal correction to Gibbs Free Energy 0.152169 Eh
Sum of electronic and zero-point Energies -1730.369572 Eh
Sum of electronic and thermal Energies -1730.351995 Eh
Sum of electronic and thermal Enthalpies -1730.351050 Eh
Sum of electronic and thermal Free Energies -1730.417690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7707 -0.9138 -4.1777 10.6656

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.9901 -112.8193 -122.7617 -0.9906 -13.6323 -2.8491

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