GENERAL INFO

Title: 000164271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 11 N 2 O 1 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: -646.381547125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0578 -2.1724 3.9113 4.4744

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7468 -50.7780 -56.0031 0.0311 -0.0429 0.5126

JOB |

Energies

Energy Value Units
SCF Done: -646.381549540 Eh
Zero-point correction 0.148976 Eh
Thermal correction to Energy 0.159782 Eh
Thermal correction to Enthalpy 0.160726 Eh
Thermal correction to Gibbs Free Energy 0.112340 Eh
Sum of electronic and zero-point Energies -646.232573 Eh
Sum of electronic and thermal Energies -646.221767 Eh
Sum of electronic and thermal Enthalpies -646.220823 Eh
Sum of electronic and thermal Free Energies -646.269210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0488 -0.8539 -4.3920 4.4745

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7473 -50.9726 -55.8147 -0.0389 -0.0195 1.1353

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