GENERAL INFO

Title: 000254131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157658
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: -494.895009119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3042 0.3206 0.1227 3.3220

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0663 -55.3596 -70.3300 1.5757 0.7170 0.2738

JOB |

Energies

Energy Value Units
SCF Done: -494.895007876 Eh
Zero-point correction 0.167133 Eh
Thermal correction to Energy 0.178023 Eh
Thermal correction to Enthalpy 0.178968 Eh
Thermal correction to Gibbs Free Energy 0.130740 Eh
Sum of electronic and zero-point Energies -494.727874 Eh
Sum of electronic and thermal Energies -494.716985 Eh
Sum of electronic and thermal Enthalpies -494.716040 Eh
Sum of electronic and thermal Free Energies -494.764268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3079 0.3051 0.0060 3.3219

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5981 -55.3739 -70.3532 -1.5433 -0.0203 -0.0217

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