GENERAL INFO

Title: 000019421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15553
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: -493.672058654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4103 -1.8779 2.2021 4.4727

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2823 -73.4538 -63.6182 -7.1939 0.1976 -6.1807

JOB |

Energies

Energy Value Units
SCF Done: -493.672073892 Eh
Zero-point correction 0.139924 Eh
Thermal correction to Energy 0.152049 Eh
Thermal correction to Enthalpy 0.152993 Eh
Thermal correction to Gibbs Free Energy 0.100785 Eh
Sum of electronic and zero-point Energies -493.532150 Eh
Sum of electronic and thermal Energies -493.520025 Eh
Sum of electronic and thermal Enthalpies -493.519081 Eh
Sum of electronic and thermal Free Energies -493.571289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7681 -1.0003 2.1921 4.4727

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6098 -72.6121 -63.0025 -7.2177 0.8676 -4.9628

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