GENERAL INFO

Title: 000261243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O
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: -570.992844355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8060 4.7355 0.7747 4.8657

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9808 -81.1047 -77.6712 6.1405 2.9489 3.0312

JOB |

Energies

Energy Value Units
SCF Done: -570.992845110 Eh
Zero-point correction 0.178732 Eh
Thermal correction to Energy 0.190000 Eh
Thermal correction to Enthalpy 0.190944 Eh
Thermal correction to Gibbs Free Energy 0.141648 Eh
Sum of electronic and zero-point Energies -570.814113 Eh
Sum of electronic and thermal Energies -570.802845 Eh
Sum of electronic and thermal Enthalpies -570.801901 Eh
Sum of electronic and thermal Free Energies -570.851197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4600 4.6164 0.4809 4.8656

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6086 -83.1067 -78.2872 2.7016 1.4258 2.3112

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