GENERAL INFO

Title: 000268446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164415
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: -1309.00024053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1851 8.2426 -1.3662 8.9416

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0025 -129.1857 -127.5938 -12.6956 4.4854 1.9892

JOB |

Energies

Energy Value Units
SCF Done: -1309.00024741 Eh
Zero-point correction 0.273934 Eh
Thermal correction to Energy 0.293370 Eh
Thermal correction to Enthalpy 0.294314 Eh
Thermal correction to Gibbs Free Energy 0.224047 Eh
Sum of electronic and zero-point Energies -1308.726314 Eh
Sum of electronic and thermal Energies -1308.706877 Eh
Sum of electronic and thermal Enthalpies -1308.705933 Eh
Sum of electronic and thermal Free Energies -1308.776200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9872 8.3047 1.4346 8.9415

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3280 -128.1425 -127.6026 11.6017 4.2618 -1.9013

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