GENERAL INFO

Title: 000016356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10739
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: -531.765453785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6044 8.1962 0.3201 8.2247

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3045 -71.0873 -72.1466 -15.5218 -0.7129 0.3832

JOB |

Energies

Energy Value Units
SCF Done: -531.765467874 Eh
Zero-point correction 0.151809 Eh
Thermal correction to Energy 0.161809 Eh
Thermal correction to Enthalpy 0.162753 Eh
Thermal correction to Gibbs Free Energy 0.116131 Eh
Sum of electronic and zero-point Energies -531.613659 Eh
Sum of electronic and thermal Energies -531.603659 Eh
Sum of electronic and thermal Enthalpies -531.602715 Eh
Sum of electronic and thermal Free Energies -531.649337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0341 8.2247 0.0001 8.2247

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9747 -74.7936 -72.1761 -13.7982 -0.0005 0.0066

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