GENERAL INFO

Title: 000158481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -2628.06822132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3009 -2.1229 -10.4786 16.2978

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.6512 -213.0741 -202.1946 -14.5547 -13.2639 -31.8590

JOB |

Energies

Energy Value Units
SCF Done: -2628.06801754 Eh
Zero-point correction 0.334899 Eh
Thermal correction to Energy 0.366337 Eh
Thermal correction to Enthalpy 0.367282 Eh
Thermal correction to Gibbs Free Energy 0.273309 Eh
Sum of electronic and zero-point Energies -2627.733119 Eh
Sum of electronic and thermal Energies -2627.701680 Eh
Sum of electronic and thermal Enthalpies -2627.700736 Eh
Sum of electronic and thermal Free Energies -2627.794709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6191 11.9425 3.2037 16.2989

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.9781 -188.2725 -190.0929 -7.6620 -16.3196 9.8140

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