GENERAL INFO

Title: 000013192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10215
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: -571.263165130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0027 0.0022 0.0067 0.0076

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1406 -69.5507 -68.9693 24.0855 -7.3055 -0.3305

JOB |

Energies

Energy Value Units
SCF Done: -571.263174925 Eh
Zero-point correction 0.193020 Eh
Thermal correction to Energy 0.206952 Eh
Thermal correction to Enthalpy 0.207896 Eh
Thermal correction to Gibbs Free Energy 0.148371 Eh
Sum of electronic and zero-point Energies -571.070155 Eh
Sum of electronic and thermal Energies -571.056223 Eh
Sum of electronic and thermal Enthalpies -571.055279 Eh
Sum of electronic and thermal Free Energies -571.114804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 -0.0011 0.0070 0.0076

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7175 -67.9598 -68.9835 23.3679 3.2880 0.8042

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