GENERAL INFO

Title: 000164664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100472
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: -496.072458888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3735 -0.4452 0.6232 1.5726

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4057 -67.3748 -65.4345 4.2646 -2.6947 -0.8181

JOB |

Energies

Energy Value Units
SCF Done: -496.072436555 Eh
Zero-point correction 0.189265 Eh
Thermal correction to Energy 0.200519 Eh
Thermal correction to Enthalpy 0.201463 Eh
Thermal correction to Gibbs Free Energy 0.152085 Eh
Sum of electronic and zero-point Energies -495.883172 Eh
Sum of electronic and thermal Energies -495.871918 Eh
Sum of electronic and thermal Enthalpies -495.870974 Eh
Sum of electronic and thermal Free Energies -495.920352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4220 0.6371 0.2094 1.5722

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4208 -65.0538 -66.9099 6.2451 -0.0465 1.2796

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