GENERAL INFO

Title: 000096563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 N 6 O 2 P 2
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: -1631.48986496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0010 -2.5544 2.5544

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9559 -128.5109 -160.8545 -0.9741 0.0015 -0.0065

JOB |

Energies

Energy Value Units
SCF Done: -1631.48972371 Eh
Zero-point correction 0.369588 Eh
Thermal correction to Energy 0.393878 Eh
Thermal correction to Enthalpy 0.394822 Eh
Thermal correction to Gibbs Free Energy 0.312514 Eh
Sum of electronic and zero-point Energies -1631.120136 Eh
Sum of electronic and thermal Energies -1631.095846 Eh
Sum of electronic and thermal Enthalpies -1631.094901 Eh
Sum of electronic and thermal Free Energies -1631.177210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0004 -2.5562 2.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7726 -128.6912 -160.5411 -1.0746 -0.0007 -0.0008

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