GENERAL INFO

Title: 000242417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N6O
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: -829.049141241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7352 -4.5613 1.4350 4.8379

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4741 -99.0159 -109.0065 -5.6941 1.1707 -3.2536

JOB |

Energies

Energy Value Units
SCF Done: -829.049133120 Eh
Zero-point correction 0.229315 Eh
Thermal correction to Energy 0.245281 Eh
Thermal correction to Enthalpy 0.246225 Eh
Thermal correction to Gibbs Free Energy 0.184911 Eh
Sum of electronic and zero-point Energies -828.819818 Eh
Sum of electronic and thermal Energies -828.803852 Eh
Sum of electronic and thermal Enthalpies -828.802908 Eh
Sum of electronic and thermal Free Energies -828.864222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5497 4.8068 0.0039 4.8381

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9739 -97.6405 -109.9802 6.2875 -0.0882 0.0712

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