GENERAL INFO

Title: 000220486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2O
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: -494.945883785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8845 -4.8929 -0.0118 4.9722

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0132 -62.5653 -67.1959 -10.1200 -0.0312 -0.0374

JOB |

Energies

Energy Value Units
SCF Done: -494.945874239 Eh
Zero-point correction 0.166310 Eh
Thermal correction to Energy 0.175838 Eh
Thermal correction to Enthalpy 0.176782 Eh
Thermal correction to Gibbs Free Energy 0.130314 Eh
Sum of electronic and zero-point Energies -494.779564 Eh
Sum of electronic and thermal Energies -494.770036 Eh
Sum of electronic and thermal Enthalpies -494.769092 Eh
Sum of electronic and thermal Free Energies -494.815560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6359 -4.9314 0.0144 4.9723

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9317 -63.2385 -67.1959 9.1836 -0.0437 0.0249

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