GENERAL INFO

Title: 000196772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 5 O 13 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: -2742.48772415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9393 -4.7777 -3.4816 6.2217

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.7573 -204.3032 -231.9197 31.1472 14.1232 -9.9126

JOB |

Energies

Energy Value Units
SCF Done: -2742.48767407 Eh
Zero-point correction 0.368757 Eh
Thermal correction to Energy 0.404018 Eh
Thermal correction to Enthalpy 0.404963 Eh
Thermal correction to Gibbs Free Energy 0.301845 Eh
Sum of electronic and zero-point Energies -2742.118917 Eh
Sum of electronic and thermal Energies -2742.083656 Eh
Sum of electronic and thermal Enthalpies -2742.082712 Eh
Sum of electronic and thermal Free Energies -2742.185829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4209 2.6949 4.4403 6.2195

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.8221 -218.8831 -176.0643 8.6943 -3.0113 6.2261

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