GENERAL INFO

Title: 000191014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 4 O 4
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: -986.594775967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1824 -2.2131 -1.0316 9.5015

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3853 -136.1211 -117.4031 2.2734 -8.9599 2.3047

JOB |

Energies

Energy Value Units
SCF Done: -986.594772106 Eh
Zero-point correction 0.302410 Eh
Thermal correction to Energy 0.323004 Eh
Thermal correction to Enthalpy 0.323948 Eh
Thermal correction to Gibbs Free Energy 0.250441 Eh
Sum of electronic and zero-point Energies -986.292362 Eh
Sum of electronic and thermal Energies -986.271768 Eh
Sum of electronic and thermal Enthalpies -986.270824 Eh
Sum of electronic and thermal Free Energies -986.344331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1979 -2.1785 0.9648 9.5015

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6963 -135.9898 -117.5518 -2.5144 -8.8398 -2.5361

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