GENERAL INFO

Title: 000237417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17N4O6P
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: -1439.59250189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0250 1.0146 1.2061 1.5763

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2734 -130.5820 -133.3214 14.4991 -20.9456 -1.1311

JOB |

Energies

Energy Value Units
SCF Done: -1439.59252699 Eh
Zero-point correction 0.294118 Eh
Thermal correction to Energy 0.318128 Eh
Thermal correction to Enthalpy 0.319072 Eh
Thermal correction to Gibbs Free Energy 0.236933 Eh
Sum of electronic and zero-point Energies -1439.298409 Eh
Sum of electronic and thermal Energies -1439.274399 Eh
Sum of electronic and thermal Enthalpies -1439.273455 Eh
Sum of electronic and thermal Free Energies -1439.355594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0393 -0.7723 1.3734 1.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0320 -131.2295 -133.9653 19.6785 17.3899 -0.0421

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