GENERAL INFO

Title: 000001093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1303
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: -1851.66986724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8173 1.6609 1.7927 3.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2033 -174.8946 -195.7964 0.3756 20.3547 10.9308

JOB |

Energies

Energy Value Units
SCF Done: -1851.66987991 Eh
Zero-point correction 0.351816 Eh
Thermal correction to Energy 0.380330 Eh
Thermal correction to Enthalpy 0.381274 Eh
Thermal correction to Gibbs Free Energy 0.293337 Eh
Sum of electronic and zero-point Energies -1851.318063 Eh
Sum of electronic and thermal Energies -1851.289550 Eh
Sum of electronic and thermal Enthalpies -1851.288606 Eh
Sum of electronic and thermal Free Energies -1851.376543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8167 2.2120 1.0388 3.0450

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2026 -170.0466 -200.3657 7.0386 18.8239 0.6527

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