GENERAL INFO

Title: 000239403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13Cl2N3O2
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: -1584.59345078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9173 -3.1796 4.4919 5.5793

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7552 -106.7108 -103.1349 -2.5703 6.6431 -2.5522

JOB |

Energies

Energy Value Units
SCF Done: -1584.59345384 Eh
Zero-point correction 0.222257 Eh
Thermal correction to Energy 0.239110 Eh
Thermal correction to Enthalpy 0.240054 Eh
Thermal correction to Gibbs Free Energy 0.175441 Eh
Sum of electronic and zero-point Energies -1584.371197 Eh
Sum of electronic and thermal Energies -1584.354344 Eh
Sum of electronic and thermal Enthalpies -1584.353400 Eh
Sum of electronic and thermal Free Energies -1584.418013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2419 -5.3877 -1.4306 5.5796

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1893 -104.0037 -107.0091 7.8032 -0.1849 2.3228

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