GENERAL INFO

Title: 000024274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16763
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: -493.678361924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9343 3.0360 0.1414 4.9715

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8260 -56.2737 -65.2110 -7.4930 -0.3693 -0.1138

JOB |

Energies

Energy Value Units
SCF Done: -493.678363483 Eh
Zero-point correction 0.146370 Eh
Thermal correction to Energy 0.155202 Eh
Thermal correction to Enthalpy 0.156146 Eh
Thermal correction to Gibbs Free Energy 0.112064 Eh
Sum of electronic and zero-point Energies -493.531994 Eh
Sum of electronic and thermal Energies -493.523162 Eh
Sum of electronic and thermal Enthalpies -493.522218 Eh
Sum of electronic and thermal Free Energies -493.566300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8390 3.1588 0.0047 4.9715

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8925 -56.9820 -65.1975 7.9470 0.0306 -0.0115

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