GENERAL INFO

Title: 000127138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 2 O 6 P 1
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: -1365.80964877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8927 -7.6410 -1.3192 8.6763

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6271 -139.0754 -126.0122 -9.6933 -4.9197 2.3289

JOB |

Energies

Energy Value Units
SCF Done: -1365.80966085 Eh
Zero-point correction 0.247042 Eh
Thermal correction to Energy 0.265748 Eh
Thermal correction to Enthalpy 0.266692 Eh
Thermal correction to Gibbs Free Energy 0.199283 Eh
Sum of electronic and zero-point Energies -1365.562619 Eh
Sum of electronic and thermal Energies -1365.543913 Eh
Sum of electronic and thermal Enthalpies -1365.542969 Eh
Sum of electronic and thermal Free Energies -1365.610378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7007 7.7772 -1.0465 8.6762

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7942 -138.8073 -126.2467 -7.8325 4.0298 -2.6810

Report data Creative Commons License
This HTML file Creative Commons License