GENERAL INFO

Title: 000245579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12N2O2
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: -495.164656155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0256 3.3285 0.0285 3.3287

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1541 -53.2268 -69.5383 0.0762 -16.8381 0.0442

JOB |

Energies

Energy Value Units
SCF Done: -495.164626556 Eh
Zero-point correction 0.182255 Eh
Thermal correction to Energy 0.194083 Eh
Thermal correction to Enthalpy 0.195028 Eh
Thermal correction to Gibbs Free Energy 0.143256 Eh
Sum of electronic and zero-point Energies -494.982372 Eh
Sum of electronic and thermal Energies -494.970543 Eh
Sum of electronic and thermal Enthalpies -494.969599 Eh
Sum of electronic and thermal Free Energies -495.021370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0148 0.0081 3.3281 3.3281

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2548 -61.4393 -56.0226 15.6633 0.0036 -0.0117

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