GENERAL INFO

Title: 000260813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14Cl2N6O
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: -1712.07816963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6197 3.0574 -10.5095 10.9628

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3639 -141.5741 -128.3311 5.7718 -29.7039 -0.7707

JOB |

Energies

Energy Value Units
SCF Done: -1712.07811357 Eh
Zero-point correction 0.249078 Eh
Thermal correction to Energy 0.268081 Eh
Thermal correction to Enthalpy 0.269025 Eh
Thermal correction to Gibbs Free Energy 0.198764 Eh
Sum of electronic and zero-point Energies -1711.829035 Eh
Sum of electronic and thermal Energies -1711.810033 Eh
Sum of electronic and thermal Enthalpies -1711.809089 Eh
Sum of electronic and thermal Free Energies -1711.879349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1897 0.0143 -10.8986 10.9634

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0341 -140.7176 -127.7700 -2.4349 -35.4987 5.9554

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