GENERAL INFO

Title: 000050981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 4 O 3
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: -873.424518744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3572 -6.0067 0.5299 6.9016

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4232 -115.9910 -100.8443 13.1916 1.8063 -1.4541

JOB |

Energies

Energy Value Units
SCF Done: -873.424543256 Eh
Zero-point correction 0.294367 Eh
Thermal correction to Energy 0.311679 Eh
Thermal correction to Enthalpy 0.312623 Eh
Thermal correction to Gibbs Free Energy 0.247329 Eh
Sum of electronic and zero-point Energies -873.130177 Eh
Sum of electronic and thermal Energies -873.112864 Eh
Sum of electronic and thermal Enthalpies -873.111920 Eh
Sum of electronic and thermal Free Energies -873.177214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4035 -6.0039 -0.0565 6.9017

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2399 -115.6863 -101.2723 -13.7913 2.9818 2.9740

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