GENERAL INFO

Title: 000223714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N4O
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: -719.696302734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3837 0.3421 -0.3179 1.4604

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1526 -90.2984 -97.6671 15.6825 2.9703 -2.3672

JOB |

Energies

Energy Value Units
SCF Done: -719.696294069 Eh
Zero-point correction 0.218945 Eh
Thermal correction to Energy 0.233581 Eh
Thermal correction to Enthalpy 0.234525 Eh
Thermal correction to Gibbs Free Energy 0.176414 Eh
Sum of electronic and zero-point Energies -719.477349 Eh
Sum of electronic and thermal Energies -719.462713 Eh
Sum of electronic and thermal Enthalpies -719.461769 Eh
Sum of electronic and thermal Free Energies -719.519880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3826 0.3559 0.3076 1.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9636 -90.2879 -97.7935 -15.4611 3.3274 2.2173

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