GENERAL INFO

Title: 000239593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10N2O2
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: -494.012590825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1526 4.8214 0.1741 4.8269

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5877 -57.9992 -58.2677 1.4566 0.7110 -0.6249

JOB |

Energies

Energy Value Units
SCF Done: -494.012590799 Eh
Zero-point correction 0.162434 Eh
Thermal correction to Energy 0.172445 Eh
Thermal correction to Enthalpy 0.173389 Eh
Thermal correction to Gibbs Free Energy 0.127247 Eh
Sum of electronic and zero-point Energies -493.850157 Eh
Sum of electronic and thermal Energies -493.840146 Eh
Sum of electronic and thermal Enthalpies -493.839201 Eh
Sum of electronic and thermal Free Energies -493.885344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1846 4.8228 0.0773 4.8269

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5458 -58.7367 -58.2638 1.5406 0.8698 -0.6199

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