GENERAL INFO

Title: 000227094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N4O
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: -643.536607119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5861 0.0727 0.0000 0.5906

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2703 -86.0300 -82.7786 4.5434 -0.0007 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -643.536604418 Eh
Zero-point correction 0.206499 Eh
Thermal correction to Energy 0.219673 Eh
Thermal correction to Enthalpy 0.220617 Eh
Thermal correction to Gibbs Free Energy 0.166538 Eh
Sum of electronic and zero-point Energies -643.330105 Eh
Sum of electronic and thermal Energies -643.316932 Eh
Sum of electronic and thermal Enthalpies -643.315988 Eh
Sum of electronic and thermal Free Energies -643.370067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5851 0.0804 0.0000 0.5906

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1046 -86.1477 -82.7786 -4.2782 -0.0007 -0.0001

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