GENERAL INFO

Title: 000016111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -1196.77923611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6853 -1.0189 -2.6022 2.8773

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1954 -109.2934 -124.6749 0.7699 7.7401 -4.9612

JOB |

Energies

Energy Value Units
SCF Done: -1196.77917152 Eh
Zero-point correction 0.269671 Eh
Thermal correction to Energy 0.288476 Eh
Thermal correction to Enthalpy 0.289420 Eh
Thermal correction to Gibbs Free Energy 0.219268 Eh
Sum of electronic and zero-point Energies -1196.509501 Eh
Sum of electronic and thermal Energies -1196.490695 Eh
Sum of electronic and thermal Enthalpies -1196.489751 Eh
Sum of electronic and thermal Free Energies -1196.559903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6533 1.1457 -2.5574 2.8774

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8587 -109.8421 -123.8818 -0.0166 -6.8653 5.9388

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