GENERAL INFO

Title: 000286560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191140
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: -779.948870673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3058 7.2808 0.6888 7.3197

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1753 -97.9767 -103.8877 6.4595 2.1619 -2.1260

JOB |

Energies

Energy Value Units
SCF Done: -779.948847430 Eh
Zero-point correction 0.257743 Eh
Thermal correction to Energy 0.273516 Eh
Thermal correction to Enthalpy 0.274460 Eh
Thermal correction to Gibbs Free Energy 0.213413 Eh
Sum of electronic and zero-point Energies -779.691104 Eh
Sum of electronic and thermal Energies -779.675332 Eh
Sum of electronic and thermal Enthalpies -779.674388 Eh
Sum of electronic and thermal Free Energies -779.735434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6107 7.2706 0.5862 7.3197

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6273 -98.8639 -103.5939 6.7540 2.1482 -0.8265

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