GENERAL INFO

Title: 000140682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72511
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: -496.096122658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1618 -1.7865 1.4707 4.7619

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9086 -63.6173 -63.2491 -1.2786 -3.4487 0.4423

JOB |

Energies

Energy Value Units
SCF Done: -496.096007644 Eh
Zero-point correction 0.195655 Eh
Thermal correction to Energy 0.203622 Eh
Thermal correction to Enthalpy 0.204567 Eh
Thermal correction to Gibbs Free Energy 0.163115 Eh
Sum of electronic and zero-point Energies -495.900353 Eh
Sum of electronic and thermal Energies -495.892385 Eh
Sum of electronic and thermal Enthalpies -495.891441 Eh
Sum of electronic and thermal Free Energies -495.932893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4119 1.7922 -0.0050 4.7620

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8260 -63.3993 -64.7187 1.2580 5.4283 0.3717

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