GENERAL INFO

Title: 000122644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 Cl 1 N 5 O 12 P 3
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: -3048.20894230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8899 -8.8813 1.2087 11.3053

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7365 -227.7102 -195.5348 -17.5641 9.2665 -20.9837

JOB |

Energies

Energy Value Units
SCF Done: -3048.20888400 Eh
Zero-point correction 0.296541 Eh
Thermal correction to Energy 0.327795 Eh
Thermal correction to Enthalpy 0.328739 Eh
Thermal correction to Gibbs Free Energy 0.234278 Eh
Sum of electronic and zero-point Energies -3047.912343 Eh
Sum of electronic and thermal Energies -3047.881089 Eh
Sum of electronic and thermal Enthalpies -3047.880145 Eh
Sum of electronic and thermal Free Energies -3047.974606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6210 11.0837 -1.5272 11.3052

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6628 -223.4321 -203.2910 -8.6361 -10.1215 -18.0983

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