GENERAL INFO

Title: 000265906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18N3O9P3
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: -2216.96655772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0714 3.0636 3.1216 4.8395

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5167 -145.8791 -171.8458 8.2027 9.1723 -15.7250

JOB |

Energies

Energy Value Units
SCF Done: -2216.96649409 Eh
Zero-point correction 0.292657 Eh
Thermal correction to Energy 0.325153 Eh
Thermal correction to Enthalpy 0.326098 Eh
Thermal correction to Gibbs Free Energy 0.221352 Eh
Sum of electronic and zero-point Energies -2216.673837 Eh
Sum of electronic and thermal Energies -2216.641341 Eh
Sum of electronic and thermal Enthalpies -2216.640397 Eh
Sum of electronic and thermal Free Energies -2216.745142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4755 2.1736 -4.2983 4.8401

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7980 -141.1785 -178.6566 -3.4858 -0.9087 6.4317

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