GENERAL INFO

Title: 000295771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13Cl2N5O2
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: -1846.17790121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6396 -0.7699 0.0105 3.7202

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4477 -142.7109 -142.2337 13.2193 -0.1829 -0.0357

JOB |

Energies

Energy Value Units
SCF Done: -1846.17791442 Eh
Zero-point correction 0.254249 Eh
Thermal correction to Energy 0.275637 Eh
Thermal correction to Enthalpy 0.276582 Eh
Thermal correction to Gibbs Free Energy 0.201627 Eh
Sum of electronic and zero-point Energies -1845.923666 Eh
Sum of electronic and thermal Energies -1845.902277 Eh
Sum of electronic and thermal Enthalpies -1845.901333 Eh
Sum of electronic and thermal Free Energies -1845.976287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6763 -0.5693 0.0010 3.7201

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1692 -144.2063 -142.2341 12.7982 0.0038 0.0094

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