GENERAL INFO

Title: 000000474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 6 O 7 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: -1663.25731443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4734 1.6917 1.5572 3.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0869 -169.9625 -155.3824 24.2431 -7.9606 4.2121

JOB |

Energies

Energy Value Units
SCF Done: -1663.25716913 Eh
Zero-point correction 0.336467 Eh
Thermal correction to Energy 0.362619 Eh
Thermal correction to Enthalpy 0.363563 Eh
Thermal correction to Gibbs Free Energy 0.278649 Eh
Sum of electronic and zero-point Energies -1662.920703 Eh
Sum of electronic and thermal Energies -1662.894550 Eh
Sum of electronic and thermal Enthalpies -1662.893606 Eh
Sum of electronic and thermal Free Energies -1662.978520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3834 -0.2025 -2.3838 3.3770

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9366 -164.6184 -158.4557 -21.8218 15.5022 7.0302

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