GENERAL INFO

Title: 000213518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17N4O4P
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: -1251.17597944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7584 -1.3765 -1.1866 2.5288

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4823 -112.1977 -136.6527 -1.1922 -8.3180 -9.6262

JOB |

Energies

Energy Value Units
SCF Done: -1251.17593404 Eh
Zero-point correction 0.277369 Eh
Thermal correction to Energy 0.299449 Eh
Thermal correction to Enthalpy 0.300393 Eh
Thermal correction to Gibbs Free Energy 0.223530 Eh
Sum of electronic and zero-point Energies -1250.898565 Eh
Sum of electronic and thermal Energies -1250.876485 Eh
Sum of electronic and thermal Enthalpies -1250.875541 Eh
Sum of electronic and thermal Free Energies -1250.952404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9146 1.2448 -1.0877 2.5295

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6726 -111.7358 -138.3848 1.2388 3.2855 8.7224

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