GENERAL INFO

Title: 000193935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 8 N 3 O 3 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: -811.555640213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7132 -2.9436 -2.0771 9.4287

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4449 -59.3527 -68.5826 -3.1953 -5.8765 -5.6500

JOB |

Energies

Energy Value Units
SCF Done: -811.555622308 Eh
Zero-point correction 0.123715 Eh
Thermal correction to Energy 0.135008 Eh
Thermal correction to Enthalpy 0.135952 Eh
Thermal correction to Gibbs Free Energy 0.086364 Eh
Sum of electronic and zero-point Energies -811.431908 Eh
Sum of electronic and thermal Energies -811.420615 Eh
Sum of electronic and thermal Enthalpies -811.419671 Eh
Sum of electronic and thermal Free Energies -811.469258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9262 -2.3911 1.8730 9.4288

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5655 -57.0840 -69.2430 0.4234 -8.8868 1.6106

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