GENERAL INFO

Title: 000085032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -494.498870272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0813 -0.0022 0.3252 12.0857

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6408 -62.8227 -73.2514 0.0082 0.0780 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -494.498847689 Eh
Zero-point correction 0.170044 Eh
Thermal correction to Energy 0.178934 Eh
Thermal correction to Enthalpy 0.179878 Eh
Thermal correction to Gibbs Free Energy 0.136178 Eh
Sum of electronic and zero-point Energies -494.328804 Eh
Sum of electronic and thermal Energies -494.319914 Eh
Sum of electronic and thermal Enthalpies -494.318970 Eh
Sum of electronic and thermal Free Energies -494.362669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3045 -0.0002 0.0808 12.3047

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7331 -62.8226 -73.2714 -0.0021 1.1029 0.0017

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