GENERAL INFO

Title: 000269873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17N4OP
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: -1063.71894179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0241 0.5056 -0.6509 2.1855

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5537 -98.2809 -114.3062 -2.7468 -2.9488 5.5008

JOB |

Energies

Energy Value Units
SCF Done: -1063.71889081 Eh
Zero-point correction 0.271320 Eh
Thermal correction to Energy 0.289614 Eh
Thermal correction to Enthalpy 0.290558 Eh
Thermal correction to Gibbs Free Energy 0.221829 Eh
Sum of electronic and zero-point Energies -1063.447571 Eh
Sum of electronic and thermal Energies -1063.429277 Eh
Sum of electronic and thermal Enthalpies -1063.428333 Eh
Sum of electronic and thermal Free Energies -1063.497062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0281 -0.2402 0.7809 2.1864

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7629 -98.0316 -116.1418 1.8111 -2.2135 0.0794

Report data Creative Commons License
This HTML file Creative Commons License