GENERAL INFO

Title: 000266325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15N2O7P
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: -1327.97676658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8971 -3.9496 -2.1282 7.4098

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3515 -102.9276 -128.1060 -1.3829 -7.0449 -6.0870

JOB |

Energies

Energy Value Units
SCF Done: -1327.97672335 Eh
Zero-point correction 0.250718 Eh
Thermal correction to Energy 0.273503 Eh
Thermal correction to Enthalpy 0.274447 Eh
Thermal correction to Gibbs Free Energy 0.197347 Eh
Sum of electronic and zero-point Energies -1327.726005 Eh
Sum of electronic and thermal Energies -1327.703220 Eh
Sum of electronic and thermal Enthalpies -1327.702276 Eh
Sum of electronic and thermal Free Energies -1327.779376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1978 3.2394 -2.4477 7.4093

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4181 -102.6833 -126.7750 1.7579 11.0837 -2.1414

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