GENERAL INFO

Title: 000245356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N3OP
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: -1046.46845024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4667 1.5072 2.2622 2.7580

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0867 -107.8499 -105.0804 8.9709 12.1634 -2.9605

JOB |

Energies

Energy Value Units
SCF Done: -1046.46837746 Eh
Zero-point correction 0.262894 Eh
Thermal correction to Energy 0.279635 Eh
Thermal correction to Enthalpy 0.280579 Eh
Thermal correction to Gibbs Free Energy 0.217161 Eh
Sum of electronic and zero-point Energies -1046.205484 Eh
Sum of electronic and thermal Energies -1046.188743 Eh
Sum of electronic and thermal Enthalpies -1046.187798 Eh
Sum of electronic and thermal Free Energies -1046.251217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5718 -2.6968 -0.0939 2.7584

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2416 -106.5520 -104.0731 -14.8450 0.7704 0.6170

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