GENERAL INFO

Title: 000212266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11Cl2N5O2
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: -1921.03138250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8337 5.1630 -0.4393 9.3924

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3203 -141.7668 -149.2923 -16.4839 4.3634 -2.3849

JOB |

Energies

Energy Value Units
SCF Done: -1921.03136759 Eh
Zero-point correction 0.243608 Eh
Thermal correction to Energy 0.264300 Eh
Thermal correction to Enthalpy 0.265244 Eh
Thermal correction to Gibbs Free Energy 0.189416 Eh
Sum of electronic and zero-point Energies -1920.787760 Eh
Sum of electronic and thermal Energies -1920.767067 Eh
Sum of electronic and thermal Enthalpies -1920.766123 Eh
Sum of electronic and thermal Free Energies -1920.841951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2229 1.4112 1.0834 9.3930

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5566 -157.0510 -150.5364 -15.2930 2.3156 2.0316

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