GENERAL INFO

Title: 000069296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -531.781245434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4804 5.3097 -0.0882 6.9480

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3227 -61.6316 -72.1594 12.4105 -0.5199 0.0132

JOB |

Energies

Energy Value Units
SCF Done: -531.781254890 Eh
Zero-point correction 0.150889 Eh
Thermal correction to Energy 0.160752 Eh
Thermal correction to Enthalpy 0.161697 Eh
Thermal correction to Gibbs Free Energy 0.114811 Eh
Sum of electronic and zero-point Energies -531.630366 Eh
Sum of electronic and thermal Energies -531.620502 Eh
Sum of electronic and thermal Enthalpies -531.619558 Eh
Sum of electronic and thermal Free Energies -531.666444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3691 -5.4017 0.0933 6.9481

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8389 -62.3599 -72.1591 -13.0420 0.5284 0.0069

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