GENERAL INFO

Title: 000093876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 3 O 2 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: -890.983020598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6279 -2.7929 -1.1012 4.7090

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9981 -76.8769 -81.2773 -6.5385 1.0308 -2.0580

JOB |

Energies

Energy Value Units
SCF Done: -890.982999400 Eh
Zero-point correction 0.186272 Eh
Thermal correction to Energy 0.200642 Eh
Thermal correction to Enthalpy 0.201586 Eh
Thermal correction to Gibbs Free Energy 0.141709 Eh
Sum of electronic and zero-point Energies -890.796727 Eh
Sum of electronic and thermal Energies -890.782357 Eh
Sum of electronic and thermal Enthalpies -890.781413 Eh
Sum of electronic and thermal Free Energies -890.841291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2814 1.6308 -1.0910 4.7096

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0824 -73.1618 -81.9178 -6.7451 1.0471 1.3009

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