GENERAL INFO

Title: 000290171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N4P
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: -1063.62192026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8432 1.6874 1.5934 2.4693

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9868 -100.2083 -118.0023 1.1769 2.2045 -1.8124

JOB |

Energies

Energy Value Units
SCF Done: -1063.62189744 Eh
Zero-point correction 0.262134 Eh
Thermal correction to Energy 0.278563 Eh
Thermal correction to Enthalpy 0.279507 Eh
Thermal correction to Gibbs Free Energy 0.216415 Eh
Sum of electronic and zero-point Energies -1063.359763 Eh
Sum of electronic and thermal Energies -1063.343335 Eh
Sum of electronic and thermal Enthalpies -1063.342390 Eh
Sum of electronic and thermal Free Energies -1063.405483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8574 1.8067 1.4482 2.4691

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0205 -100.6697 -117.2775 1.4075 2.4005 -3.2993

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