GENERAL INFO

Title: 000165356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103842
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: -494.005647558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0009 -1.4457 1.4457

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0005 -58.5299 -57.9303 17.3983 -0.0049 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -494.005640589 Eh
Zero-point correction 0.162046 Eh
Thermal correction to Energy 0.172083 Eh
Thermal correction to Enthalpy 0.173028 Eh
Thermal correction to Gibbs Free Energy 0.126472 Eh
Sum of electronic and zero-point Energies -493.843595 Eh
Sum of electronic and thermal Energies -493.833557 Eh
Sum of electronic and thermal Enthalpies -493.832613 Eh
Sum of electronic and thermal Free Energies -493.879168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0009 1.4462 1.4462

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1584 -61.3730 -58.1818 -18.1676 -0.0047 -0.0032

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