GENERAL INFO

Title: 000192218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 7 O 9 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: -2246.30606575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8772 -1.7717 -0.9021 2.1731

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3869 -202.8769 -200.9180 -0.0397 -0.4424 8.2511

JOB |

Energies

Energy Value Units
SCF Done: -2246.30614879 Eh
Zero-point correction 0.335071 Eh
Thermal correction to Energy 0.363905 Eh
Thermal correction to Enthalpy 0.364849 Eh
Thermal correction to Gibbs Free Energy 0.275300 Eh
Sum of electronic and zero-point Energies -2245.971078 Eh
Sum of electronic and thermal Energies -2245.942244 Eh
Sum of electronic and thermal Enthalpies -2245.941300 Eh
Sum of electronic and thermal Free Energies -2246.030849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4650 1.9214 -0.9035 2.1735

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.5207 -197.1609 -198.2172 4.5439 6.2901 -4.8405

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