GENERAL INFO

Title: 000238548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145410
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: -494.911892848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0198 0.6302 -3.0507 3.1152

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2177 -55.9022 -70.6372 6.0381 -12.3788 -1.3240

JOB |

Energies

Energy Value Units
SCF Done: -494.911894192 Eh
Zero-point correction 0.167914 Eh
Thermal correction to Energy 0.178515 Eh
Thermal correction to Enthalpy 0.179459 Eh
Thermal correction to Gibbs Free Energy 0.130696 Eh
Sum of electronic and zero-point Energies -494.743981 Eh
Sum of electronic and thermal Energies -494.733379 Eh
Sum of electronic and thermal Enthalpies -494.732435 Eh
Sum of electronic and thermal Free Energies -494.781198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0870 -0.5106 -3.0718 3.1152

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3094 -56.5812 -70.8856 5.8783 12.3735 1.2423

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