GENERAL INFO

Title: 000242425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N3O2
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: -780.032951058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5355 -1.7061 1.2934 3.3185

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6520 -98.8076 -101.6753 -0.4038 -3.5306 0.9308

JOB |

Energies

Energy Value Units
SCF Done: -780.032995467 Eh
Zero-point correction 0.258087 Eh
Thermal correction to Energy 0.274132 Eh
Thermal correction to Enthalpy 0.275076 Eh
Thermal correction to Gibbs Free Energy 0.214234 Eh
Sum of electronic and zero-point Energies -779.774908 Eh
Sum of electronic and thermal Energies -779.758863 Eh
Sum of electronic and thermal Enthalpies -779.757919 Eh
Sum of electronic and thermal Free Energies -779.818762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5342 -1.5919 1.4328 3.3180

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6824 -98.6746 -101.9380 -0.6893 -3.6165 0.7464

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