GENERAL INFO

Title: 000095923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 N 1 O 5 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: -929.756482612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6817 -1.7238 4.9500 5.2857

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7425 -68.8389 -82.3085 1.0777 -3.1667 2.4874

JOB |

Energies

Energy Value Units
SCF Done: -929.756462972 Eh
Zero-point correction 0.154404 Eh
Thermal correction to Energy 0.169159 Eh
Thermal correction to Enthalpy 0.170103 Eh
Thermal correction to Gibbs Free Energy 0.111208 Eh
Sum of electronic and zero-point Energies -929.602059 Eh
Sum of electronic and thermal Energies -929.587304 Eh
Sum of electronic and thermal Enthalpies -929.586360 Eh
Sum of electronic and thermal Free Energies -929.645255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9980 -0.6035 -5.1554 5.2857

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8874 -69.2673 -81.2375 -0.3715 3.9411 -3.2950

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