GENERAL INFO

Title: 000250683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N2O
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: -456.886020980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6429 1.9239 0.1246 2.0323

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8384 -55.4330 -63.0245 9.8880 0.2161 0.2050

JOB |

Energies

Energy Value Units
SCF Done: -456.886016526 Eh
Zero-point correction 0.162462 Eh
Thermal correction to Energy 0.171958 Eh
Thermal correction to Enthalpy 0.172902 Eh
Thermal correction to Gibbs Free Energy 0.127405 Eh
Sum of electronic and zero-point Energies -456.723554 Eh
Sum of electronic and thermal Energies -456.714059 Eh
Sum of electronic and thermal Enthalpies -456.713115 Eh
Sum of electronic and thermal Free Energies -456.758612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5412 -1.9589 0.0073 2.0323

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7027 -56.2985 -63.0325 -9.3245 0.0099 0.0062

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