GENERAL INFO

Title: 000174562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 4 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: -2647.88577862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3544 1.5124 -0.2783 10.4680

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.3235 -199.1073 -202.5230 1.3154 -23.7852 -15.4110

JOB |

Energies

Energy Value Units
SCF Done: -2647.88580923 Eh
Zero-point correction 0.321416 Eh
Thermal correction to Energy 0.354052 Eh
Thermal correction to Enthalpy 0.354996 Eh
Thermal correction to Gibbs Free Energy 0.256973 Eh
Sum of electronic and zero-point Energies -2647.564393 Eh
Sum of electronic and thermal Energies -2647.531758 Eh
Sum of electronic and thermal Enthalpies -2647.530813 Eh
Sum of electronic and thermal Free Energies -2647.628836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4663 4.4394 0.5361 10.4693

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7598 -196.2021 -204.0761 -4.4009 10.4121 -25.5676

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