GENERAL INFO

Title: 000132968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 5 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: -1459.61992599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3995 -1.5855 2.3307 3.7018

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1644 -144.4844 -154.8788 -4.8496 10.2550 3.0843

JOB |

Energies

Energy Value Units
SCF Done: -1459.61991357 Eh
Zero-point correction 0.326243 Eh
Thermal correction to Energy 0.350324 Eh
Thermal correction to Enthalpy 0.351268 Eh
Thermal correction to Gibbs Free Energy 0.268583 Eh
Sum of electronic and zero-point Energies -1459.293671 Eh
Sum of electronic and thermal Energies -1459.269589 Eh
Sum of electronic and thermal Enthalpies -1459.268645 Eh
Sum of electronic and thermal Free Energies -1459.351330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4053 0.7666 2.7070 3.7014

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7530 -143.7542 -155.4503 -1.0560 -9.8164 0.5951

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