GENERAL INFO

Title: 000157131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 11 N 2 O 2 P 1
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: -721.534713681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4074 2.0312 5.4548 5.8349

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3015 -55.0554 -63.0186 1.6011 1.4716 -3.5254

JOB |

Energies

Energy Value Units
SCF Done: -721.534700413 Eh
Zero-point correction 0.153920 Eh
Thermal correction to Energy 0.165538 Eh
Thermal correction to Enthalpy 0.166483 Eh
Thermal correction to Gibbs Free Energy 0.116906 Eh
Sum of electronic and zero-point Energies -721.380780 Eh
Sum of electronic and thermal Energies -721.369162 Eh
Sum of electronic and thermal Enthalpies -721.368218 Eh
Sum of electronic and thermal Free Energies -721.417795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7657 1.7020 -5.5285 5.8350

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1694 -54.0737 -62.3917 -2.7324 1.9756 2.9818

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