GENERAL INFO

Title: 000167714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 N 3 O 14 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: -2591.68605150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4798 -7.2893 2.5424 11.4676

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1691 -216.9759 -188.0258 9.5589 2.8409 -3.1333

JOB |

Energies

Energy Value Units
SCF Done: -2591.68604944 Eh
Zero-point correction 0.297111 Eh
Thermal correction to Energy 0.327709 Eh
Thermal correction to Enthalpy 0.328653 Eh
Thermal correction to Gibbs Free Energy 0.233051 Eh
Sum of electronic and zero-point Energies -2591.388939 Eh
Sum of electronic and thermal Energies -2591.358340 Eh
Sum of electronic and thermal Enthalpies -2591.357396 Eh
Sum of electronic and thermal Free Energies -2591.452999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3161 7.5663 -2.2568 11.4673

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7524 -215.5483 -188.1409 -15.5620 -1.8774 -4.1569

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