GENERAL INFO

Title: 000124576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 N 1 O 3 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: -740.200948274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5256 -0.2613 -0.7686 0.9671

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3535 -49.2361 -63.3950 2.5533 5.1099 -1.8049

JOB |

Energies

Energy Value Units
SCF Done: -740.200963451 Eh
Zero-point correction 0.116926 Eh
Thermal correction to Energy 0.128115 Eh
Thermal correction to Enthalpy 0.129059 Eh
Thermal correction to Gibbs Free Energy 0.079541 Eh
Sum of electronic and zero-point Energies -740.084037 Eh
Sum of electronic and thermal Energies -740.072849 Eh
Sum of electronic and thermal Enthalpies -740.071905 Eh
Sum of electronic and thermal Free Energies -740.121422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5479 0.3335 -0.7237 0.9670

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6125 -49.5761 -62.7053 3.2318 -4.7588 3.5357

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