GENERAL INFO

Title: 000126494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 4 O 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: -722.254716042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7204 -2.4225 -0.8935 2.6806

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5798 -84.4743 -85.9405 -13.5612 6.0235 3.6779

JOB |

Energies

Energy Value Units
SCF Done: -722.254655381 Eh
Zero-point correction 0.274409 Eh
Thermal correction to Energy 0.293018 Eh
Thermal correction to Enthalpy 0.293962 Eh
Thermal correction to Gibbs Free Energy 0.224081 Eh
Sum of electronic and zero-point Energies -721.980247 Eh
Sum of electronic and thermal Energies -721.961637 Eh
Sum of electronic and thermal Enthalpies -721.960693 Eh
Sum of electronic and thermal Free Energies -722.030575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7851 2.5613 -0.0970 2.6807

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1742 -83.1721 -87.7079 -11.6892 -9.6246 -2.7411

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