GENERAL INFO

Title: 000181529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106101
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: -493.662074822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -4.9412 0.0002 4.9412

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8265 -67.8396 -65.3062 0.0003 0.0013 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -493.662074820 Eh
Zero-point correction 0.143337 Eh
Thermal correction to Energy 0.151535 Eh
Thermal correction to Enthalpy 0.152480 Eh
Thermal correction to Gibbs Free Energy 0.110250 Eh
Sum of electronic and zero-point Energies -493.518738 Eh
Sum of electronic and thermal Energies -493.510539 Eh
Sum of electronic and thermal Enthalpies -493.509595 Eh
Sum of electronic and thermal Free Energies -493.551825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.9412 0.0002 4.9412

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8265 -68.2286 -65.3062 0.0000 0.0013 -0.0001

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