GENERAL INFO

Title: 000215061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127615
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: -779.993870473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4658 -3.3576 0.2767 3.6741

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9974 -101.9931 -99.4735 -3.7316 6.9670 -0.2820

JOB |

Energies

Energy Value Units
SCF Done: -779.993846226 Eh
Zero-point correction 0.257485 Eh
Thermal correction to Energy 0.273494 Eh
Thermal correction to Enthalpy 0.274438 Eh
Thermal correction to Gibbs Free Energy 0.212541 Eh
Sum of electronic and zero-point Energies -779.736361 Eh
Sum of electronic and thermal Energies -779.720353 Eh
Sum of electronic and thermal Enthalpies -779.719408 Eh
Sum of electronic and thermal Free Energies -779.781305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4101 -3.6284 0.4052 3.6739

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0843 -100.7323 -100.1661 -2.9306 7.0264 -2.1560

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