GENERAL INFO

Title: 000221201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8ClN2OP
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: -1218.76722233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5686 -3.9668 -0.0259 4.0074

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9455 -77.9905 -74.2511 13.5282 1.6268 -2.2237

JOB |

Energies

Energy Value Units
SCF Done: -1218.76721258 Eh
Zero-point correction 0.136936 Eh
Thermal correction to Energy 0.148686 Eh
Thermal correction to Enthalpy 0.149630 Eh
Thermal correction to Gibbs Free Energy 0.098788 Eh
Sum of electronic and zero-point Energies -1218.630277 Eh
Sum of electronic and thermal Energies -1218.618527 Eh
Sum of electronic and thermal Enthalpies -1218.617583 Eh
Sum of electronic and thermal Free Energies -1218.668424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4952 -3.9410 0.5318 4.0075

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3435 -76.9670 -74.7499 -13.6866 3.2598 2.3273

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