GENERAL INFO

Title: 000214508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10NO2P
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: -742.343440456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0383 -5.1004 -3.3774 6.1174

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8576 -67.0904 -63.7127 -0.0961 -0.0297 -3.4712

JOB |

Energies

Energy Value Units
SCF Done: -742.343454287 Eh
Zero-point correction 0.146133 Eh
Thermal correction to Energy 0.157815 Eh
Thermal correction to Enthalpy 0.158759 Eh
Thermal correction to Gibbs Free Energy 0.105613 Eh
Sum of electronic and zero-point Energies -742.197321 Eh
Sum of electronic and thermal Energies -742.185639 Eh
Sum of electronic and thermal Enthalpies -742.184695 Eh
Sum of electronic and thermal Free Energies -742.237841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -5.5471 2.5774 6.1166

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8572 -69.5690 -62.4432 0.0028 -0.0052 2.8292

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