GENERAL INFO

Title: 000285281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8Cl3N5
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: -2114.83846666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2219 0.2906 -1.1716 8.3100

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2635 -137.9837 -137.7111 2.5289 -0.4833 -0.1782

JOB |

Energies

Energy Value Units
SCF Done: -2114.83841415 Eh
Zero-point correction 0.186635 Eh
Thermal correction to Energy 0.203267 Eh
Thermal correction to Enthalpy 0.204211 Eh
Thermal correction to Gibbs Free Energy 0.140444 Eh
Sum of electronic and zero-point Energies -2114.651779 Eh
Sum of electronic and thermal Energies -2114.635147 Eh
Sum of electronic and thermal Enthalpies -2114.634203 Eh
Sum of electronic and thermal Free Energies -2114.697971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3077 0.1887 -0.0002 8.3098

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7537 -137.8192 -138.2082 3.2597 0.0209 0.0043

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