GENERAL INFO

Title: 000274226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170053
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: -1328.86564503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8461 6.1702 -6.8953 10.0205

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4634 -120.5291 -134.8412 -14.9825 6.1649 5.2548

JOB |

Energies

Energy Value Units
SCF Done: -1328.86561673 Eh
Zero-point correction 0.261095 Eh
Thermal correction to Energy 0.281386 Eh
Thermal correction to Enthalpy 0.282331 Eh
Thermal correction to Gibbs Free Energy 0.210066 Eh
Sum of electronic and zero-point Energies -1328.604522 Eh
Sum of electronic and thermal Energies -1328.584230 Eh
Sum of electronic and thermal Enthalpies -1328.583286 Eh
Sum of electronic and thermal Free Energies -1328.655550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1259 -0.4877 9.1181 10.0200

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0338 -121.4302 -132.3782 7.7677 -13.4672 -5.1234

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