GENERAL INFO

Title: 000160617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 2 O 11 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: -1665.47872198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1708 -0.7149 1.1172 5.3382

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0975 -152.2188 -145.6208 41.8621 -6.7498 6.1831

JOB |

Energies

Energy Value Units
SCF Done: -1665.47863944 Eh
Zero-point correction 0.254018 Eh
Thermal correction to Energy 0.278248 Eh
Thermal correction to Enthalpy 0.279192 Eh
Thermal correction to Gibbs Free Energy 0.198003 Eh
Sum of electronic and zero-point Energies -1665.224621 Eh
Sum of electronic and thermal Energies -1665.200392 Eh
Sum of electronic and thermal Enthalpies -1665.199448 Eh
Sum of electronic and thermal Free Energies -1665.280636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1408 1.0693 -0.9621 5.3383

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3713 -157.8722 -145.0775 -41.2485 5.1654 5.2939

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