GENERAL INFO

Title: 000033166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -496.104908698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3330 -0.7095 0.0001 1.5100

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8121 -60.0173 -67.0335 0.5646 0.0004 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -496.104885885 Eh
Zero-point correction 0.188952 Eh
Thermal correction to Energy 0.199543 Eh
Thermal correction to Enthalpy 0.200487 Eh
Thermal correction to Gibbs Free Energy 0.153146 Eh
Sum of electronic and zero-point Energies -495.915934 Eh
Sum of electronic and thermal Energies -495.905343 Eh
Sum of electronic and thermal Enthalpies -495.904399 Eh
Sum of electronic and thermal Free Energies -495.951740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3693 -0.6358 0.0002 1.5097

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7457 -60.0859 -67.0337 0.4556 0.0000 0.0005

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