GENERAL INFO

Title: 000076905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 2 O 1
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: -494.953128911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7484 2.2931 -1.7844 3.3910

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3102 -65.7461 -67.3991 -14.0850 6.6921 -0.1327

JOB |

Energies

Energy Value Units
SCF Done: -494.953102837 Eh
Zero-point correction 0.168635 Eh
Thermal correction to Energy 0.179209 Eh
Thermal correction to Enthalpy 0.180153 Eh
Thermal correction to Gibbs Free Energy 0.131206 Eh
Sum of electronic and zero-point Energies -494.784468 Eh
Sum of electronic and thermal Energies -494.773894 Eh
Sum of electronic and thermal Enthalpies -494.772950 Eh
Sum of electronic and thermal Free Energies -494.821897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7677 2.4239 1.5806 3.3909

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7499 -66.5364 -66.8883 14.4804 5.5279 0.5008

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