GENERAL INFO

Title: 000271768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N4O6P
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: -1437.15305419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9751 -1.8037 -5.5673 5.9329

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8075 -133.3441 -138.2048 -11.7881 -0.3627 -1.1517

JOB |

Energies

Energy Value Units
SCF Done: -1437.15303397 Eh
Zero-point correction 0.253466 Eh
Thermal correction to Energy 0.272838 Eh
Thermal correction to Enthalpy 0.273782 Eh
Thermal correction to Gibbs Free Energy 0.204109 Eh
Sum of electronic and zero-point Energies -1436.899568 Eh
Sum of electronic and thermal Energies -1436.880196 Eh
Sum of electronic and thermal Enthalpies -1436.879252 Eh
Sum of electronic and thermal Free Energies -1436.948925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6807 5.6175 -0.9059 5.9331

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8767 -136.1262 -134.5398 1.1045 -10.0592 1.2742

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