GENERAL INFO

Title: 000262029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H14N3O3P
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: -929.308513460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1206 0.2164 -2.5321 5.7165

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5464 -66.3350 -88.9493 7.2602 4.6912 -4.2553

JOB |

Energies

Energy Value Units
SCF Done: -929.308453252 Eh
Zero-point correction 0.207871 Eh
Thermal correction to Energy 0.223086 Eh
Thermal correction to Enthalpy 0.224030 Eh
Thermal correction to Gibbs Free Energy 0.164453 Eh
Sum of electronic and zero-point Energies -929.100583 Eh
Sum of electronic and thermal Energies -929.085367 Eh
Sum of electronic and thermal Enthalpies -929.084423 Eh
Sum of electronic and thermal Free Energies -929.144000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3597 1.4102 -3.4174 5.7161

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0399 -68.6844 -90.6643 0.5682 2.0388 2.6210

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