GENERAL INFO

Title: 000265592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N2O6P
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: -1328.86366239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2290 7.5448 5.8243 10.4274

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4596 -135.7720 -120.0812 11.7328 1.3450 0.3106

JOB |

Energies

Energy Value Units
SCF Done: -1328.86372116 Eh
Zero-point correction 0.261234 Eh
Thermal correction to Energy 0.281454 Eh
Thermal correction to Enthalpy 0.282398 Eh
Thermal correction to Gibbs Free Energy 0.210738 Eh
Sum of electronic and zero-point Energies -1328.602488 Eh
Sum of electronic and thermal Energies -1328.582267 Eh
Sum of electronic and thermal Enthalpies -1328.581323 Eh
Sum of electronic and thermal Free Energies -1328.652983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4982 -5.9928 7.2507 10.4269

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9826 -133.7452 -121.1552 10.4396 -3.0000 2.5486

Report data Creative Commons License
This HTML file Creative Commons License