GENERAL INFO

Title: 000252979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13Cl2N5
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: -1695.78199704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9617 3.6956 0.4411 12.5274

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7496 -128.3364 -135.3856 -20.7598 -1.7526 0.1603

JOB |

Energies

Energy Value Units
SCF Done: -1695.78195183 Eh
Zero-point correction 0.242711 Eh
Thermal correction to Energy 0.262111 Eh
Thermal correction to Enthalpy 0.263055 Eh
Thermal correction to Gibbs Free Energy 0.192305 Eh
Sum of electronic and zero-point Energies -1695.539241 Eh
Sum of electronic and thermal Energies -1695.519841 Eh
Sum of electronic and thermal Enthalpies -1695.518897 Eh
Sum of electronic and thermal Free Energies -1695.589647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7806 -4.2605 0.0321 12.5274

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9951 -131.4021 -135.3615 -19.9419 -0.0553 0.2456

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