GENERAL INFO

Title: 000119430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92881
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: -531.744515509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3844 -3.4172 0.7678 3.7661

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8651 -65.6963 -73.3409 1.4394 5.4148 -0.3899

JOB |

Energies

Energy Value Units
SCF Done: -531.744519049 Eh
Zero-point correction 0.152602 Eh
Thermal correction to Energy 0.162097 Eh
Thermal correction to Enthalpy 0.163041 Eh
Thermal correction to Gibbs Free Energy 0.117926 Eh
Sum of electronic and zero-point Energies -531.591917 Eh
Sum of electronic and thermal Energies -531.582422 Eh
Sum of electronic and thermal Enthalpies -531.581478 Eh
Sum of electronic and thermal Free Energies -531.626593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5787 -3.3434 0.7161 3.7661

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2323 -66.0342 -73.5065 2.3196 5.1354 0.0897

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