GENERAL INFO

Title: 000237560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144389
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: -494.019165365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3195 1.3016 -0.0043 2.6598

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7423 -64.0424 -57.8645 -13.9038 0.0026 -0.0052

JOB |

Energies

Energy Value Units
SCF Done: -494.019138835 Eh
Zero-point correction 0.160160 Eh
Thermal correction to Energy 0.170115 Eh
Thermal correction to Enthalpy 0.171059 Eh
Thermal correction to Gibbs Free Energy 0.125424 Eh
Sum of electronic and zero-point Energies -493.858979 Eh
Sum of electronic and thermal Energies -493.849024 Eh
Sum of electronic and thermal Enthalpies -493.848080 Eh
Sum of electronic and thermal Free Energies -493.893715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4310 -1.0790 -0.0014 2.6597

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3124 -66.6032 -57.8643 -13.4237 0.0132 0.0023

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