GENERAL INFO

Title: 000081135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50189
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: -496.092924483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0038 -0.3454 2.0069 4.4919

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0557 -61.5324 -65.3438 -5.7822 6.5524 3.1515

JOB |

Energies

Energy Value Units
SCF Done: -496.092936435 Eh
Zero-point correction 0.190587 Eh
Thermal correction to Energy 0.201671 Eh
Thermal correction to Enthalpy 0.202615 Eh
Thermal correction to Gibbs Free Energy 0.152328 Eh
Sum of electronic and zero-point Energies -495.902349 Eh
Sum of electronic and thermal Energies -495.891266 Eh
Sum of electronic and thermal Enthalpies -495.890321 Eh
Sum of electronic and thermal Free Energies -495.940609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9612 -0.8138 1.9551 4.4918

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8403 -60.1438 -67.6440 -1.0238 -8.3836 0.8853

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