GENERAL INFO

Title: 000244081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8Cl2N6
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: -1595.40653677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1243 1.2052 0.0531 4.2971

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0366 -95.5558 -117.0268 0.8106 -0.0143 0.4289

JOB |

Energies

Energy Value Units
SCF Done: -1595.40653214 Eh
Zero-point correction 0.174568 Eh
Thermal correction to Energy 0.189683 Eh
Thermal correction to Enthalpy 0.190627 Eh
Thermal correction to Gibbs Free Energy 0.131105 Eh
Sum of electronic and zero-point Energies -1595.231964 Eh
Sum of electronic and thermal Energies -1595.216849 Eh
Sum of electronic and thermal Enthalpies -1595.215905 Eh
Sum of electronic and thermal Free Energies -1595.275427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1297 -1.1877 -0.0088 4.2971

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3382 -95.2751 -117.0341 1.8651 0.0024 0.0727

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