GENERAL INFO

Title: 000277624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173329
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: -704.792204555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1349 5.4476 1.4364 5.7470

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4489 -99.2916 -99.6019 -12.5263 -2.8035 2.2077

JOB |

Energies

Energy Value Units
SCF Done: -704.792220930 Eh
Zero-point correction 0.250480 Eh
Thermal correction to Energy 0.266700 Eh
Thermal correction to Enthalpy 0.267644 Eh
Thermal correction to Gibbs Free Energy 0.204416 Eh
Sum of electronic and zero-point Energies -704.541741 Eh
Sum of electronic and thermal Energies -704.525521 Eh
Sum of electronic and thermal Enthalpies -704.524577 Eh
Sum of electronic and thermal Free Energies -704.587805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5803 4.9170 1.4808 5.7470

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6237 -104.3057 -99.5563 -2.4329 -3.6611 1.1867

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