GENERAL INFO

Title: 000271906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N3O
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: -704.837006481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1914 -6.5771 -0.8954 6.6405

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2247 -92.5788 -97.7217 -17.7828 -4.4804 1.8442

JOB |

Energies

Energy Value Units
SCF Done: -704.836968910 Eh
Zero-point correction 0.252805 Eh
Thermal correction to Energy 0.268035 Eh
Thermal correction to Enthalpy 0.268980 Eh
Thermal correction to Gibbs Free Energy 0.209641 Eh
Sum of electronic and zero-point Energies -704.584164 Eh
Sum of electronic and thermal Energies -704.568933 Eh
Sum of electronic and thermal Enthalpies -704.567989 Eh
Sum of electronic and thermal Free Energies -704.627328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3059 6.5944 -0.7191 6.6406

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8738 -90.5722 -98.1343 -18.9341 2.7522 -1.0103

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