GENERAL INFO

Title: 000103033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -494.018624206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9315 1.2874 -0.8540 3.3137

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0219 -69.3867 -57.3124 10.1983 -0.9401 -2.4187

JOB |

Energies

Energy Value Units
SCF Done: -494.018570878 Eh
Zero-point correction 0.161655 Eh
Thermal correction to Energy 0.171750 Eh
Thermal correction to Enthalpy 0.172695 Eh
Thermal correction to Gibbs Free Energy 0.126238 Eh
Sum of electronic and zero-point Energies -493.856916 Eh
Sum of electronic and thermal Energies -493.846821 Eh
Sum of electronic and thermal Enthalpies -493.845876 Eh
Sum of electronic and thermal Free Energies -493.892333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9573 -1.2370 -0.8377 3.3132

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6408 -69.8025 -57.7337 9.6825 0.1164 3.6327

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