GENERAL INFO

Title: 000220485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133395
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: -494.944417683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8727 -4.8690 1.2657 5.7932

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4063 -60.6564 -68.3125 -10.5538 4.3123 1.4093

JOB |

Energies

Energy Value Units
SCF Done: -494.944404335 Eh
Zero-point correction 0.166754 Eh
Thermal correction to Energy 0.177942 Eh
Thermal correction to Enthalpy 0.178886 Eh
Thermal correction to Gibbs Free Energy 0.127302 Eh
Sum of electronic and zero-point Energies -494.777651 Eh
Sum of electronic and thermal Energies -494.766463 Eh
Sum of electronic and thermal Enthalpies -494.765519 Eh
Sum of electronic and thermal Free Energies -494.817102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8253 -4.9018 -1.2456 5.7932

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0915 -61.8450 -67.9961 10.5168 4.5829 -1.0260

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