GENERAL INFO

Title: 000240649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N4O2
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: -873.320466078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1177 -3.6679 2.5998 4.4974

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2217 -104.5390 -119.2978 15.8896 6.5115 -3.7835

JOB |

Energies

Energy Value Units
SCF Done: -873.320457521 Eh
Zero-point correction 0.278574 Eh
Thermal correction to Energy 0.296091 Eh
Thermal correction to Enthalpy 0.297036 Eh
Thermal correction to Gibbs Free Energy 0.234124 Eh
Sum of electronic and zero-point Energies -873.041884 Eh
Sum of electronic and thermal Energies -873.024366 Eh
Sum of electronic and thermal Enthalpies -873.023422 Eh
Sum of electronic and thermal Free Energies -873.086333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5243 -3.7242 2.4649 4.4967

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8155 -108.6713 -119.8707 19.0292 6.8977 -4.2159

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