GENERAL INFO

Title: 000146489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -493.730546642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3011 3.2428 0.9397 3.3896

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1330 -63.9878 -65.2713 -1.7997 4.9732 -0.7768

JOB |

Energies

Energy Value Units
SCF Done: -493.730552667 Eh
Zero-point correction 0.147556 Eh
Thermal correction to Energy 0.156372 Eh
Thermal correction to Enthalpy 0.157316 Eh
Thermal correction to Gibbs Free Energy 0.113173 Eh
Sum of electronic and zero-point Energies -493.582997 Eh
Sum of electronic and thermal Energies -493.574181 Eh
Sum of electronic and thermal Enthalpies -493.573237 Eh
Sum of electronic and thermal Free Energies -493.617380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3880 -3.2697 -0.8043 3.3895

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0875 -64.3608 -65.4951 2.2796 -4.7854 -0.9994

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