GENERAL INFO

Title: 000269526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H11N2O5P
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: -1023.01216935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2886 8.8559 2.1973 9.4070

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9537 -86.5682 -85.8986 -7.9035 -3.8176 -0.0904

JOB |

Energies

Energy Value Units
SCF Done: -1023.01215338 Eh
Zero-point correction 0.178493 Eh
Thermal correction to Energy 0.192872 Eh
Thermal correction to Enthalpy 0.193816 Eh
Thermal correction to Gibbs Free Energy 0.137391 Eh
Sum of electronic and zero-point Energies -1022.833661 Eh
Sum of electronic and thermal Energies -1022.819281 Eh
Sum of electronic and thermal Enthalpies -1022.818337 Eh
Sum of electronic and thermal Free Energies -1022.874763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2781 -8.8097 2.3852 9.4069

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9266 -86.9094 -86.1217 -6.2188 3.4882 0.2842

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