GENERAL INFO

Title: 000281245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H15N2O3P
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: -875.205354357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1980 -5.0967 -2.6146 6.1355

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3252 -72.2619 -77.1826 0.9029 -7.6434 -3.2918

JOB |

Energies

Energy Value Units
SCF Done: -875.205324303 Eh
Zero-point correction 0.214324 Eh
Thermal correction to Energy 0.229162 Eh
Thermal correction to Enthalpy 0.230106 Eh
Thermal correction to Gibbs Free Energy 0.170945 Eh
Sum of electronic and zero-point Energies -874.991001 Eh
Sum of electronic and thermal Energies -874.976162 Eh
Sum of electronic and thermal Enthalpies -874.975218 Eh
Sum of electronic and thermal Free Energies -875.034379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7969 5.6241 -1.6685 6.1354

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6088 -70.7636 -78.2230 1.1520 8.4368 2.8367

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