GENERAL INFO

Title: 000138576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 2 O 2
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: -571.269975903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4633 -1.2874 0.0001 1.9490

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6602 -67.6242 -71.3953 2.2529 0.0003 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -571.269975984 Eh
Zero-point correction 0.192747 Eh
Thermal correction to Energy 0.205203 Eh
Thermal correction to Enthalpy 0.206147 Eh
Thermal correction to Gibbs Free Energy 0.152962 Eh
Sum of electronic and zero-point Energies -571.077229 Eh
Sum of electronic and thermal Energies -571.064773 Eh
Sum of electronic and thermal Enthalpies -571.063829 Eh
Sum of electronic and thermal Free Energies -571.117014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4715 -1.2780 0.0001 1.9490

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9182 -67.6719 -71.3954 2.0982 0.0006 0.0000

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