GENERAL INFO

Title: 000245515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152379
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: -495.197088595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0195 0.0195

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9581 -64.3245 -60.4209 18.8492 -0.0441 0.0082

JOB |

Energies

Energy Value Units
SCF Done: -495.197087287 Eh
Zero-point correction 0.182390 Eh
Thermal correction to Energy 0.193030 Eh
Thermal correction to Enthalpy 0.193974 Eh
Thermal correction to Gibbs Free Energy 0.145196 Eh
Sum of electronic and zero-point Energies -495.014698 Eh
Sum of electronic and thermal Energies -495.004057 Eh
Sum of electronic and thermal Enthalpies -495.003113 Eh
Sum of electronic and thermal Free Energies -495.051892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0195 0.0195

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1524 -65.1300 -60.4206 18.4134 -0.0001 0.0003

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