GENERAL INFO

Title: 000109233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -418.800814876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9442 0.9292 -1.3439 3.3672

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5146 -51.3239 -54.8081 9.6573 1.2566 0.5372

JOB |

Energies

Energy Value Units
SCF Done: -418.800815360 Eh
Zero-point correction 0.156492 Eh
Thermal correction to Energy 0.165543 Eh
Thermal correction to Enthalpy 0.166487 Eh
Thermal correction to Gibbs Free Energy 0.122027 Eh
Sum of electronic and zero-point Energies -418.644323 Eh
Sum of electronic and thermal Energies -418.635273 Eh
Sum of electronic and thermal Enthalpies -418.634328 Eh
Sum of electronic and thermal Free Energies -418.678789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9772 -0.9278 1.2706 3.3673

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0807 -51.7846 -54.7081 -9.7645 -1.8269 0.7362

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