GENERAL INFO

Title: 000293485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190535
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: -779.971987910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5131 3.0277 1.2336 3.6025

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2881 -97.3492 -102.7189 -14.3414 -6.5092 -2.6455

JOB |

Energies

Energy Value Units
SCF Done: -779.971976067 Eh
Zero-point correction 0.256815 Eh
Thermal correction to Energy 0.273161 Eh
Thermal correction to Enthalpy 0.274105 Eh
Thermal correction to Gibbs Free Energy 0.211085 Eh
Sum of electronic and zero-point Energies -779.715161 Eh
Sum of electronic and thermal Energies -779.698815 Eh
Sum of electronic and thermal Enthalpies -779.697871 Eh
Sum of electronic and thermal Free Energies -779.760891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4941 3.0023 -1.3163 3.6026

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9556 -97.1326 -103.0713 14.1043 -6.0102 2.8249

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