GENERAL INFO

Title: 000284127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C2H5Cl4N4OP3
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: -3236.30632096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7413 0.6029 -1.7771 7.9655

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7568 -145.5899 -132.6430 1.3941 -2.4663 -1.6396

JOB |

Energies

Energy Value Units
SCF Done: -3236.30634832 Eh
Zero-point correction 0.097015 Eh
Thermal correction to Energy 0.114810 Eh
Thermal correction to Enthalpy 0.115754 Eh
Thermal correction to Gibbs Free Energy 0.048614 Eh
Sum of electronic and zero-point Energies -3236.209333 Eh
Sum of electronic and thermal Energies -3236.191538 Eh
Sum of electronic and thermal Enthalpies -3236.190594 Eh
Sum of electronic and thermal Free Energies -3236.257734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6629 0.1486 -2.1721 7.9662

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6600 -145.8206 -131.9430 0.3043 -4.9945 0.5247

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