GENERAL INFO

Title: 000286631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185415
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: -493.868934449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.1674 0.0000 0.1674

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2339 -59.6728 -58.0854 -0.0002 3.2982 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -493.868947694 Eh
Zero-point correction 0.160248 Eh
Thermal correction to Energy 0.170077 Eh
Thermal correction to Enthalpy 0.171021 Eh
Thermal correction to Gibbs Free Energy 0.125184 Eh
Sum of electronic and zero-point Energies -493.708699 Eh
Sum of electronic and thermal Energies -493.698871 Eh
Sum of electronic and thermal Enthalpies -493.697927 Eh
Sum of electronic and thermal Free Energies -493.743764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.1674 0.0000 0.1674

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1620 -59.6585 -58.1571 0.0000 3.2444 0.0000

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