GENERAL INFO

Title: 000049981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32044
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: -496.130963799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3603 -0.2391 0.0515 0.4354

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4907 -53.7804 -72.2126 2.6445 -0.9226 -1.6616

JOB |

Energies

Energy Value Units
SCF Done: -496.130956009 Eh
Zero-point correction 0.190507 Eh
Thermal correction to Energy 0.202344 Eh
Thermal correction to Enthalpy 0.203288 Eh
Thermal correction to Gibbs Free Energy 0.153507 Eh
Sum of electronic and zero-point Energies -495.940449 Eh
Sum of electronic and thermal Energies -495.928612 Eh
Sum of electronic and thermal Enthalpies -495.927668 Eh
Sum of electronic and thermal Free Energies -495.977449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3669 0.2336 -0.0209 0.4355

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2800 -53.7944 -72.3749 -2.5519 0.0044 -0.0709

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