GENERAL INFO

Title: 000225773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N3O
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: -665.617113984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9540 3.5468 -2.1981 5.1125

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2824 -81.4138 -88.6294 4.4538 -11.0402 -4.2253

JOB |

Energies

Energy Value Units
SCF Done: -665.617117273 Eh
Zero-point correction 0.225474 Eh
Thermal correction to Energy 0.239350 Eh
Thermal correction to Enthalpy 0.240294 Eh
Thermal correction to Gibbs Free Energy 0.182984 Eh
Sum of electronic and zero-point Energies -665.391643 Eh
Sum of electronic and thermal Energies -665.377767 Eh
Sum of electronic and thermal Enthalpies -665.376823 Eh
Sum of electronic and thermal Free Energies -665.434134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9628 -3.8191 -1.6665 5.1128

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0540 -79.9358 -90.1267 5.3366 9.9189 3.0046

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