GENERAL INFO

Title: 000125150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 3 O 8 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: -1535.73534454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7786 5.4735 -2.2573 7.6085

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0288 -129.9975 -145.8289 -21.0091 -15.7680 -5.7629

JOB |

Energies

Energy Value Units
SCF Done: -1535.73535666 Eh
Zero-point correction 0.308577 Eh
Thermal correction to Energy 0.333334 Eh
Thermal correction to Enthalpy 0.334278 Eh
Thermal correction to Gibbs Free Energy 0.249682 Eh
Sum of electronic and zero-point Energies -1535.426779 Eh
Sum of electronic and thermal Energies -1535.402023 Eh
Sum of electronic and thermal Enthalpies -1535.401079 Eh
Sum of electronic and thermal Free Energies -1535.485674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0986 -5.1303 2.3640 7.6095

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1150 -128.0173 -146.0338 22.4488 14.4814 -5.1519

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