GENERAL INFO

Title: 000162679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 6 O 9 P 1
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: -1851.64682688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8936 -8.1320 -0.1582 9.0175

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6562 -176.7433 -159.7580 -7.1705 -7.8929 -2.0244

JOB |

Energies

Energy Value Units
SCF Done: -1851.64684792 Eh
Zero-point correction 0.350549 Eh
Thermal correction to Energy 0.380880 Eh
Thermal correction to Enthalpy 0.381825 Eh
Thermal correction to Gibbs Free Energy 0.286874 Eh
Sum of electronic and zero-point Energies -1851.296299 Eh
Sum of electronic and thermal Energies -1851.265967 Eh
Sum of electronic and thermal Enthalpies -1851.265023 Eh
Sum of electronic and thermal Free Energies -1851.359974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9239 8.1106 -0.3801 9.0179

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.4019 -175.7101 -160.2862 -4.9086 8.2536 3.2900

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