GENERAL INFO

Title: 000076257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -817.471707527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5397 3.9589 2.0537 5.1323

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7437 -67.0020 -77.9393 5.5005 0.1140 2.2179

JOB |

Energies

Energy Value Units
SCF Done: -817.471740352 Eh
Zero-point correction 0.150411 Eh
Thermal correction to Energy 0.162959 Eh
Thermal correction to Enthalpy 0.163903 Eh
Thermal correction to Gibbs Free Energy 0.110522 Eh
Sum of electronic and zero-point Energies -817.321329 Eh
Sum of electronic and thermal Energies -817.308782 Eh
Sum of electronic and thermal Enthalpies -817.307837 Eh
Sum of electronic and thermal Free Energies -817.361218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6435 -4.7472 -1.8403 5.1320

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0908 -71.3452 -77.7598 -0.6441 -1.4118 1.6428

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