GENERAL INFO

Title: 000085858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -495.194046397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6190 -2.4281 0.1146 4.3596

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2165 -56.2788 -58.2495 -0.9631 -3.0739 -1.7953

JOB |

Energies

Energy Value Units
SCF Done: -495.194058436 Eh
Zero-point correction 0.184844 Eh
Thermal correction to Energy 0.195186 Eh
Thermal correction to Enthalpy 0.196130 Eh
Thermal correction to Gibbs Free Energy 0.150162 Eh
Sum of electronic and zero-point Energies -495.009214 Eh
Sum of electronic and thermal Energies -494.998873 Eh
Sum of electronic and thermal Enthalpies -494.997928 Eh
Sum of electronic and thermal Free Energies -495.043896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6069 -2.4487 -0.0091 4.3596

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7895 -56.1916 -58.2418 0.6487 -2.7074 1.8068

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