GENERAL INFO

Title: 000268445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N3O5P
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: -1309.01063337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7560 3.0383 5.8471 6.6326

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1452 -134.4650 -129.1151 -12.5324 0.3824 2.5325

JOB |

Energies

Energy Value Units
SCF Done: -1309.01052710 Eh
Zero-point correction 0.274657 Eh
Thermal correction to Energy 0.294767 Eh
Thermal correction to Enthalpy 0.295711 Eh
Thermal correction to Gibbs Free Energy 0.222891 Eh
Sum of electronic and zero-point Energies -1308.735870 Eh
Sum of electronic and thermal Energies -1308.715760 Eh
Sum of electronic and thermal Enthalpies -1308.714816 Eh
Sum of electronic and thermal Free Energies -1308.787636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0816 -0.3649 6.6222 6.6327

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0940 -138.5718 -127.8815 -11.6847 5.2661 3.0782

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