GENERAL INFO

Title: 000255663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N2O
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: -531.787892494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -5.8744 0.0180 5.8744

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2410 -69.7815 -70.5639 -0.0327 -1.1707 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -531.787895368 Eh
Zero-point correction 0.153211 Eh
Thermal correction to Energy 0.162888 Eh
Thermal correction to Enthalpy 0.163832 Eh
Thermal correction to Gibbs Free Energy 0.117431 Eh
Sum of electronic and zero-point Energies -531.634685 Eh
Sum of electronic and thermal Energies -531.625007 Eh
Sum of electronic and thermal Enthalpies -531.624063 Eh
Sum of electronic and thermal Free Energies -531.670465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0055 -5.8744 0.0048 5.8744

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1995 -70.0298 -70.6049 -0.0094 -0.9925 -0.0013

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