GENERAL INFO

Title: 000092223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -532.999670385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9334 -4.7245 0.8945 5.6326

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0679 -72.2520 -69.0855 4.1905 7.2775 0.0636

JOB |

Energies

Energy Value Units
SCF Done: -532.999659628 Eh
Zero-point correction 0.176416 Eh
Thermal correction to Energy 0.186334 Eh
Thermal correction to Enthalpy 0.187279 Eh
Thermal correction to Gibbs Free Energy 0.139904 Eh
Sum of electronic and zero-point Energies -532.823244 Eh
Sum of electronic and thermal Energies -532.813325 Eh
Sum of electronic and thermal Enthalpies -532.812381 Eh
Sum of electronic and thermal Free Energies -532.859756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9553 4.7390 -0.7322 5.6327

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7694 -72.5075 -68.9605 -3.5522 -7.3738 0.0411

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