GENERAL INFO

Title: 000193997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115671
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: -496.098085099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8478 3.6040 -2.2901 4.3535

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8445 -71.3448 -63.3911 9.2200 7.2824 -0.1758

JOB |

Energies

Energy Value Units
SCF Done: -496.098026511 Eh
Zero-point correction 0.190810 Eh
Thermal correction to Energy 0.202130 Eh
Thermal correction to Enthalpy 0.203075 Eh
Thermal correction to Gibbs Free Energy 0.152314 Eh
Sum of electronic and zero-point Energies -495.907217 Eh
Sum of electronic and thermal Energies -495.895896 Eh
Sum of electronic and thermal Enthalpies -495.894952 Eh
Sum of electronic and thermal Free Energies -495.945712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9322 -4.0704 -1.2318 4.3537

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9401 -70.8918 -64.1358 6.1645 -9.6996 2.1631

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