GENERAL INFO

Title: 000000293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 N 4 O 11 P 2
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: -2158.23847817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6785 -4.6157 1.4769 5.5372

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1549 -192.5455 -162.9389 27.9761 31.2424 -1.2664

JOB |

Energies

Energy Value Units
SCF Done: -2158.23839277 Eh
Zero-point correction 0.349048 Eh
Thermal correction to Energy 0.379407 Eh
Thermal correction to Enthalpy 0.380351 Eh
Thermal correction to Gibbs Free Energy 0.287076 Eh
Sum of electronic and zero-point Energies -2157.889345 Eh
Sum of electronic and thermal Energies -2157.858986 Eh
Sum of electronic and thermal Enthalpies -2157.858042 Eh
Sum of electronic and thermal Free Energies -2157.951317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5682 -1.5757 3.9301 5.5371

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1736 -171.6473 -181.4697 28.8512 31.2659 2.8619

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