GENERAL INFO

Title: 000249445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15Cl2N4O3P
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: -2094.73874518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9299 5.3086 8.3555 10.0857

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9703 -149.1080 -142.4220 13.2900 -7.9001 1.7735

JOB |

Energies

Energy Value Units
SCF Done: -2094.73865126 Eh
Zero-point correction 0.258322 Eh
Thermal correction to Energy 0.280536 Eh
Thermal correction to Enthalpy 0.281480 Eh
Thermal correction to Gibbs Free Energy 0.201041 Eh
Sum of electronic and zero-point Energies -2094.480329 Eh
Sum of electronic and thermal Energies -2094.458115 Eh
Sum of electronic and thermal Enthalpies -2094.457171 Eh
Sum of electronic and thermal Free Energies -2094.537611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4511 -5.3578 -8.4204 10.0854

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5794 -142.5163 -140.7208 -14.5676 1.3645 2.1257

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