GENERAL INFO

Title: 000223540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N4O3
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: -911.644481213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8872 0.1557 -0.0029 5.8893

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9028 -116.2891 -111.2733 -3.0056 0.0032 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -911.644481117 Eh
Zero-point correction 0.298509 Eh
Thermal correction to Energy 0.317360 Eh
Thermal correction to Enthalpy 0.318304 Eh
Thermal correction to Gibbs Free Energy 0.250341 Eh
Sum of electronic and zero-point Energies -911.345973 Eh
Sum of electronic and thermal Energies -911.327122 Eh
Sum of electronic and thermal Enthalpies -911.326177 Eh
Sum of electronic and thermal Free Energies -911.394140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8872 -0.1568 -0.0006 5.8893

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3248 -116.2906 -111.2733 -2.9387 -0.0057 -0.0017

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