GENERAL INFO

Title: 000256894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4Cl2N3OP
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: -1654.93005112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7138 1.1269 0.8733 5.8890

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0335 -85.1617 -90.5876 6.3869 1.9167 -1.4346

JOB |

Energies

Energy Value Units
SCF Done: -1654.93001112 Eh
Zero-point correction 0.088488 Eh
Thermal correction to Energy 0.099673 Eh
Thermal correction to Enthalpy 0.100617 Eh
Thermal correction to Gibbs Free Energy 0.049450 Eh
Sum of electronic and zero-point Energies -1654.841523 Eh
Sum of electronic and thermal Energies -1654.830338 Eh
Sum of electronic and thermal Enthalpies -1654.829394 Eh
Sum of electronic and thermal Free Energies -1654.880561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6118 -0.9836 -1.4901 5.8889

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1863 -85.0698 -91.5571 -4.2277 -2.6369 0.0622

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