GENERAL INFO

Title: 000208417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -534.202232374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1949 1.5018 -0.0857 3.5313

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8379 -82.3076 -71.0871 3.8177 -1.3790 1.7956

JOB |

Energies

Energy Value Units
SCF Done: -534.202216403 Eh
Zero-point correction 0.198790 Eh
Thermal correction to Energy 0.209030 Eh
Thermal correction to Enthalpy 0.209974 Eh
Thermal correction to Gibbs Free Energy 0.163355 Eh
Sum of electronic and zero-point Energies -534.003427 Eh
Sum of electronic and thermal Energies -533.993187 Eh
Sum of electronic and thermal Enthalpies -533.992243 Eh
Sum of electronic and thermal Free Energies -534.038861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1750 -1.5401 0.1407 3.5316

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4388 -82.1274 -71.2525 -3.5520 1.6064 2.2886

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