GENERAL INFO

Title: 000075108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49307
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: -496.089323056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7881 2.2313 0.8148 2.9732

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4220 -60.6099 -68.4933 4.0404 3.6039 0.1046

JOB |

Energies

Energy Value Units
SCF Done: -496.089325483 Eh
Zero-point correction 0.189031 Eh
Thermal correction to Energy 0.200210 Eh
Thermal correction to Enthalpy 0.201154 Eh
Thermal correction to Gibbs Free Energy 0.151768 Eh
Sum of electronic and zero-point Energies -495.900294 Eh
Sum of electronic and thermal Energies -495.889116 Eh
Sum of electronic and thermal Enthalpies -495.888171 Eh
Sum of electronic and thermal Free Energies -495.937558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8384 2.1706 -0.8655 2.9733

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7770 -60.7654 -68.5130 -4.1033 3.7639 -0.2242

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