GENERAL INFO

Title: 000267313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N6O4
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: -1056.85946415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2950 -0.3370 2.5065 6.7841

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1967 -111.6314 -131.9684 -9.7686 -4.3840 -0.5305

JOB |

Energies

Energy Value Units
SCF Done: -1056.85953635 Eh
Zero-point correction 0.288759 Eh
Thermal correction to Energy 0.308118 Eh
Thermal correction to Enthalpy 0.309062 Eh
Thermal correction to Gibbs Free Energy 0.241040 Eh
Sum of electronic and zero-point Energies -1056.570777 Eh
Sum of electronic and thermal Energies -1056.551418 Eh
Sum of electronic and thermal Enthalpies -1056.550474 Eh
Sum of electronic and thermal Free Energies -1056.618497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4149 -1.1676 -1.8693 6.7829

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0161 -114.0672 -132.4084 6.5882 1.0921 2.5127

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