GENERAL INFO

Title: 000266735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13N2O5P
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: -1100.26783745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6036 8.0334 -2.0034 9.0297

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5592 -103.4268 -97.2378 -4.7346 1.2440 0.8997

JOB |

Energies

Energy Value Units
SCF Done: -1100.26782931 Eh
Zero-point correction 0.210420 Eh
Thermal correction to Energy 0.226843 Eh
Thermal correction to Enthalpy 0.227787 Eh
Thermal correction to Gibbs Free Energy 0.165407 Eh
Sum of electronic and zero-point Energies -1100.057409 Eh
Sum of electronic and thermal Energies -1100.040987 Eh
Sum of electronic and thermal Enthalpies -1100.040043 Eh
Sum of electronic and thermal Free Energies -1100.102422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3914 7.8318 2.9497 9.0299

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7122 -102.2083 -97.6803 4.4110 2.1040 -1.6439

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