GENERAL INFO

Title: 000104721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 2 O 1
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: -494.924132914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7905 1.8540 -0.1244 3.3526

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5817 -65.2675 -64.2602 -0.0574 0.2632 0.1775

JOB |

Energies

Energy Value Units
SCF Done: -494.924127351 Eh
Zero-point correction 0.164672 Eh
Thermal correction to Energy 0.175218 Eh
Thermal correction to Enthalpy 0.176162 Eh
Thermal correction to Gibbs Free Energy 0.128072 Eh
Sum of electronic and zero-point Energies -494.759456 Eh
Sum of electronic and thermal Energies -494.748910 Eh
Sum of electronic and thermal Enthalpies -494.747965 Eh
Sum of electronic and thermal Free Energies -494.796055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7834 -1.8689 0.0209 3.3527

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3526 -65.1535 -64.2386 0.1077 0.0870 0.0417

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