GENERAL INFO

Title: 000219604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128758
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: -493.868114197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6652 5.6932 -0.4910 6.3053

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3762 -61.9215 -61.0023 1.1813 -5.7961 -0.6647

JOB |

Energies

Energy Value Units
SCF Done: -493.868120918 Eh
Zero-point correction 0.158297 Eh
Thermal correction to Energy 0.169645 Eh
Thermal correction to Enthalpy 0.170589 Eh
Thermal correction to Gibbs Free Energy 0.118990 Eh
Sum of electronic and zero-point Energies -493.709824 Eh
Sum of electronic and thermal Energies -493.698476 Eh
Sum of electronic and thermal Enthalpies -493.697532 Eh
Sum of electronic and thermal Free Energies -493.749131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5173 5.7641 -0.4423 6.3053

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2375 -62.5542 -60.9636 -0.2818 -5.6155 -0.8148

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