GENERAL INFO

Title: 000238020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C2H8Cl4N5P3
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: -3217.65121524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8652 1.0042 1.6246 8.0938

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4768 -146.6386 -128.7810 4.7359 1.0644 -6.3638

JOB |

Energies

Energy Value Units
SCF Done: -3217.65118960 Eh
Zero-point correction 0.129443 Eh
Thermal correction to Energy 0.149823 Eh
Thermal correction to Enthalpy 0.150767 Eh
Thermal correction to Gibbs Free Energy 0.076334 Eh
Sum of electronic and zero-point Energies -3217.521747 Eh
Sum of electronic and thermal Energies -3217.501367 Eh
Sum of electronic and thermal Enthalpies -3217.500423 Eh
Sum of electronic and thermal Free Energies -3217.574855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6035 -5.8359 0.2478 8.0943

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0405 -134.3217 -127.1092 -13.7111 2.1175 2.1157

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