GENERAL INFO

Title: 000101372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82736
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: -531.781407199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7085 -2.8468 -1.2843 4.8484

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9641 -65.7883 -76.1797 -0.7455 -14.0375 4.9115

JOB |

Energies

Energy Value Units
SCF Done: -531.781410553 Eh
Zero-point correction 0.151321 Eh
Thermal correction to Energy 0.162034 Eh
Thermal correction to Enthalpy 0.162978 Eh
Thermal correction to Gibbs Free Energy 0.113116 Eh
Sum of electronic and zero-point Energies -531.630089 Eh
Sum of electronic and thermal Energies -531.619377 Eh
Sum of electronic and thermal Enthalpies -531.618433 Eh
Sum of electronic and thermal Free Energies -531.668295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5068 -2.4979 -2.2292 4.8483

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2021 -69.7153 -73.3898 3.0548 -14.0761 6.1096

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